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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:18:03 UTC

Update Date

2021-09-26 22:58:15 UTC

HMDB ID

HMDB0248131

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Alexidine

Description

alexidine, also known as bisguadine or rotersept, belongs to the class of organic compounds known as biguanides. These are organic compounds containing two N-linked guanidines. Based on a literature review a significant number of articles have been published on alexidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Alexidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Alexidine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112103182D          

 36 35  0  0  0  0            999 V2000
   -3.2408    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4776    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  4  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 25 35  1  0  0  0  0
 13 36  1  0  0  0  0
M  END

HMDB0248131
     RDKit          3D
Alexidine
 92 91  0  0  0  0  0  0  0  0999 V2000
   12.9606   -0.5441    1.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9876   -1.1601    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6198   -0.9977    0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4763   -1.5139    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1180   -0.9731   -1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0773   -1.0299   -2.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5495   -2.4151   -2.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6484    0.4936   -1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4923    0.6148   -0.1780 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2687    1.7110    0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1558    2.8086    0.3319 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1403    1.8234    1.2777 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7967    1.8662    0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006    3.1287    0.5791 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1320    0.8013    0.6326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704    0.7482    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    0.9404    1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3980    0.8687    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332    1.0517    1.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351    0.9906    1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -0.3318    0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7186   -0.2658    0.1814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4714   -1.2908    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9613   -2.4666    0.9145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8353   -1.2470   -0.1327 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4262   -1.2464   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8497   -0.9057   -1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7183   -2.1138   -1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9809   -1.1765    2.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5856    0.4494    1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9554   -0.5143    0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2697   -2.2547    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5223    0.0899    1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5165   -1.5027    0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6407   -2.6289    0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1894   -1.5303   -1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8474   -0.2476   -2.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4299   -0.7383   -3.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4699   -2.2687   -3.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8563   -3.0212   -1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4309    3.3877    1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5170    2.9953   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2872    1.8824    2.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1533    3.8278    1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8025    3.3675   -0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306    1.5502   -0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9539    0.1429    2.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081    1.6983    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801   -0.1314    0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958    2.0510    2.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4218   -3.1709    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0720   -2.7185    1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  3
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  1 37  1  0
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 35 88  1  0
 35 89  1  0
 36 90  1  0
 36 91  1  0
 36 92  1  0
M  END


  Mrv1652309112103182D          

 36 35  0  0  0  0            999 V2000
   -3.2408    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7618    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4776    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  4  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 25 35  1  0  0  0  0
 13 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248131

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N)NC(N)=NCC(CC)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C26H56N10/c1-5-9-15-21(7-3)19-33-25(29)35-23(27)31-17-13-11-12-14-18-32-24(28)36-26(30)34-20-22(8-4)16-10-6-2/h21-22H,5-20H2,1-4H3,(H5,27,29,31,33,35)(H5,28,30,32,34,36)

> <INCHI_KEY>
LFVVNPBBFUSSHL-UHFFFAOYSA-N

> <FORMULA>
C26H56N10

> <MOLECULAR_WEIGHT>
508.804

> <EXACT_MASS>
508.468941843

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
63.94088052212713

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{N''-[6-(N'-{amino[N''-(2-ethylhexyl)carbamimidamido]methylidene}amino)hexyl]carbamimidamido}-N'-(2-ethylhexyl)methanimidamide

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
5.318765271999999

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA_STRONGEST_BASIC>
11.712330822773477

> <JCHEM_POLAR_SURFACE_AREA>
177.58

> <JCHEM_REFRACTIVITY>
152.11340000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{N''-[6-(N'-{amino[N''-(2-ethylhexyl)carbamimidamido]methylidene}amino)hexyl]carbamimidamido}-N'-(2-ethylhexyl)methanimidamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248131
     RDKit          3D
Alexidine
 92 91  0  0  0  0  0  0  0  0999 V2000
   12.9606   -0.5441    1.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9876   -1.1601    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6198   -0.9977    0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4763   -1.5139    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1180   -0.9731   -1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0773   -1.0299   -2.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5495   -2.4151   -2.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6484    0.4936   -1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4923    0.6148   -0.1780 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2687    1.7110    0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1558    2.8086    0.3319 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1403    1.8234    1.2777 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7967    1.8662    0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006    3.1287    0.5791 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1320    0.8013    0.6326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704    0.7482    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    0.9404    1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3980    0.8687    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332    1.0517    1.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351    0.9906    1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -0.3318    0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7186   -0.2658    0.1814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4714   -1.2908    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9613   -2.4666    0.9145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8353   -1.2470   -0.1327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3923   -0.0667   -0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6012    1.1128   -0.8737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6272   -0.0559   -1.0264 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4262   -1.2464   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8497   -0.9057   -1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7183   -2.1138   -1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7378   -2.6088    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2824    0.2690   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6933    0.7068   -0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9898    1.9021    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3814    2.4329   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9809   -1.1765    2.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5856    0.4494    1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9554   -0.5143    0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2697   -2.2547    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1788   -0.7618   -0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6261   -1.5623    1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5223    0.0899    1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5165   -1.5027    0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6407   -2.6289    0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1894   -1.5303   -1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8474   -0.2476   -2.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4299   -0.7383   -3.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4699   -2.2687   -3.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8563   -3.0212   -1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7978   -2.9738   -3.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4279    0.8032   -2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4767    1.1215   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4309    3.3877    1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5170    2.9953   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2872    1.8824    2.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1533    3.8278    1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8025    3.3675   -0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306    1.5502   -0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213   -0.2473   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711    1.8976    1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539    0.1429    2.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081    1.6983    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801   -0.1314    0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958    2.0510    2.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4879    0.3136    2.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2461    1.8299    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315    1.0849    2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088   -0.5329   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2356   -1.1733    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4218   -3.1709    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0720   -2.7185    1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4272   -2.1098   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2831    1.5915    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3417    1.4958   -1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4048   -1.5808    0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1041   -2.0614   -1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8612   -0.6259   -2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7353   -1.9585   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2733   -2.9335   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6220   -3.3030    0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8988   -1.8210    1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8563   -3.2559    0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1644    0.1316    0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6198    1.1251   -0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4007   -0.0856   -0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8004    1.0333   -1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2418    2.6996   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8507    1.6117    1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0883    1.9895    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4321    3.5445    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6963    2.1376   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  3
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 14 57  1  0
 14 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  0
 27 74  1  0
 27 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 32 81  1  0
 32 82  1  0
 32 83  1  0
 33 84  1  0
 33 85  1  0
 34 86  1  0
 34 87  1  0
 35 88  1  0
 35 89  1  0
 36 90  1  0
 36 91  1  0
 36 92  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -6.049  11.907   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.049  10.367   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.716   9.597   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.716   8.057   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.382   7.287   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.048   8.057   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.715   7.287   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.382   5.747   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -2.048   4.977   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -2.048   3.437   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -3.382   2.667   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      -0.715   2.667   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.619   3.437   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       1.953   2.667   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      11.288   3.437   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      12.622   1.127   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      13.956   3.437   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      15.289   2.667   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      15.289   1.127   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      16.623   0.357   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.957   1.127   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.957   2.667   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.290   3.437   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.290   0.357   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.624   1.127   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.958   0.357   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      23.292   1.127   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      16.623   3.437   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0       0.619   4.977   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   36                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   35                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   25                                                            
CONECT   36   13                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   70    0
END

COMPND    HMDB0248131
HETATM    1  C1  UNL     1      12.961  -0.544   1.426  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.988  -1.160   0.391  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.620  -0.998   0.967  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.476  -1.514   0.202  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.118  -0.973  -1.113  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.077  -1.030  -2.233  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.549  -2.415  -2.611  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.648   0.494  -1.022  1.00  0.00           C  
HETATM    9  N1  UNL     1       7.492   0.615  -0.178  1.00  0.00           N  
HETATM   10  C9  UNL     1       7.269   1.711   0.457  1.00  0.00           C  
HETATM   11  N2  UNL     1       8.156   2.809   0.332  1.00  0.00           N  
HETATM   12  N3  UNL     1       6.140   1.823   1.278  1.00  0.00           N  
HETATM   13  C10 UNL     1       4.797   1.866   0.822  1.00  0.00           C  
HETATM   14  N4  UNL     1       4.201   3.129   0.579  1.00  0.00           N  
HETATM   15  N5  UNL     1       4.132   0.801   0.633  1.00  0.00           N  
HETATM   16  C11 UNL     1       2.770   0.748   0.174  1.00  0.00           C  
HETATM   17  C12 UNL     1       1.787   0.940   1.330  1.00  0.00           C  
HETATM   18  C13 UNL     1       0.398   0.869   0.739  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.633   1.052   1.833  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.035   0.991   1.308  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.350  -0.332   0.642  1.00  0.00           C  
HETATM   22  N6  UNL     1      -3.719  -0.266   0.181  1.00  0.00           N  
HETATM   23  C17 UNL     1      -4.471  -1.291   0.319  1.00  0.00           C  
HETATM   24  N7  UNL     1      -3.961  -2.467   0.915  1.00  0.00           N  
HETATM   25  N8  UNL     1      -5.835  -1.247  -0.133  1.00  0.00           N  
HETATM   26  C18 UNL     1      -6.392  -0.067  -0.687  1.00  0.00           C  
HETATM   27  N9  UNL     1      -5.601   1.113  -0.874  1.00  0.00           N  
HETATM   28  N10 UNL     1      -7.627  -0.056  -1.026  1.00  0.00           N  
HETATM   29  C19 UNL     1      -8.426  -1.246  -0.838  1.00  0.00           C  
HETATM   30  C20 UNL     1      -9.850  -0.906  -1.233  1.00  0.00           C  
HETATM   31  C21 UNL     1     -10.718  -2.114  -1.054  1.00  0.00           C  
HETATM   32  C22 UNL     1     -10.738  -2.609   0.375  1.00  0.00           C  
HETATM   33  C23 UNL     1     -10.282   0.269  -0.410  1.00  0.00           C  
HETATM   34  C24 UNL     1     -11.693   0.707  -0.714  1.00  0.00           C  
HETATM   35  C25 UNL     1     -11.990   1.902   0.193  1.00  0.00           C  
HETATM   36  C26 UNL     1     -13.381   2.433  -0.019  1.00  0.00           C  
HETATM   37  H1  UNL     1      12.981  -1.177   2.334  1.00  0.00           H  
HETATM   38  H2  UNL     1      12.586   0.449   1.736  1.00  0.00           H  
HETATM   39  H3  UNL     1      13.955  -0.514   0.946  1.00  0.00           H  
HETATM   40  H4  UNL     1      12.270  -2.255   0.397  1.00  0.00           H  
HETATM   41  H5  UNL     1      12.179  -0.762  -0.590  1.00  0.00           H  
HETATM   42  H6  UNL     1      10.626  -1.562   1.957  1.00  0.00           H  
HETATM   43  H7  UNL     1      10.522   0.090   1.238  1.00  0.00           H  
HETATM   44  H8  UNL     1       8.517  -1.503   0.834  1.00  0.00           H  
HETATM   45  H9  UNL     1       9.641  -2.629   0.093  1.00  0.00           H  
HETATM   46  H10 UNL     1       8.189  -1.530  -1.464  1.00  0.00           H  
HETATM   47  H11 UNL     1      10.847  -0.248  -2.274  1.00  0.00           H  
HETATM   48  H12 UNL     1       9.430  -0.738  -3.163  1.00  0.00           H  
HETATM   49  H13 UNL     1      11.470  -2.269  -3.242  1.00  0.00           H  
HETATM   50  H14 UNL     1      10.856  -3.021  -1.760  1.00  0.00           H  
HETATM   51  H15 UNL     1       9.798  -2.974  -3.195  1.00  0.00           H  
HETATM   52  H16 UNL     1       8.428   0.803  -2.064  1.00  0.00           H  
HETATM   53  H17 UNL     1       9.477   1.121  -0.661  1.00  0.00           H  
HETATM   54  H18 UNL     1       8.431   3.388   1.147  1.00  0.00           H  
HETATM   55  H19 UNL     1       8.517   2.995  -0.649  1.00  0.00           H  
HETATM   56  H20 UNL     1       6.287   1.882   2.328  1.00  0.00           H  
HETATM   57  H21 UNL     1       4.153   3.828   1.326  1.00  0.00           H  
HETATM   58  H22 UNL     1       3.802   3.368  -0.356  1.00  0.00           H  
HETATM   59  H23 UNL     1       2.531   1.550  -0.554  1.00  0.00           H  
HETATM   60  H24 UNL     1       2.621  -0.247  -0.290  1.00  0.00           H  
HETATM   61  H25 UNL     1       1.971   1.898   1.846  1.00  0.00           H  
HETATM   62  H26 UNL     1       1.954   0.143   2.090  1.00  0.00           H  
HETATM   63  H27 UNL     1       0.308   1.698   0.017  1.00  0.00           H  
HETATM   64  H28 UNL     1       0.280  -0.131   0.273  1.00  0.00           H  
HETATM   65  H29 UNL     1      -0.496   2.051   2.295  1.00  0.00           H  
HETATM   66  H30 UNL     1      -0.488   0.314   2.645  1.00  0.00           H  
HETATM   67  H31 UNL     1      -2.246   1.830   0.619  1.00  0.00           H  
HETATM   68  H32 UNL     1      -2.732   1.085   2.166  1.00  0.00           H  
HETATM   69  H33 UNL     1      -1.709  -0.533  -0.224  1.00  0.00           H  
HETATM   70  H34 UNL     1      -2.236  -1.173   1.354  1.00  0.00           H  
HETATM   71  H35 UNL     1      -3.422  -3.171   0.336  1.00  0.00           H  
HETATM   72  H36 UNL     1      -4.072  -2.718   1.921  1.00  0.00           H  
HETATM   73  H37 UNL     1      -6.427  -2.110  -0.048  1.00  0.00           H  
HETATM   74  H38 UNL     1      -5.283   1.592   0.001  1.00  0.00           H  
HETATM   75  H39 UNL     1      -5.342   1.496  -1.792  1.00  0.00           H  
HETATM   76  H40 UNL     1      -8.405  -1.581   0.213  1.00  0.00           H  
HETATM   77  H41 UNL     1      -8.104  -2.061  -1.544  1.00  0.00           H  
HETATM   78  H42 UNL     1      -9.861  -0.626  -2.289  1.00  0.00           H  
HETATM   79  H43 UNL     1     -11.735  -1.959  -1.431  1.00  0.00           H  
HETATM   80  H44 UNL     1     -10.273  -2.933  -1.664  1.00  0.00           H  
HETATM   81  H45 UNL     1     -11.622  -3.303   0.448  1.00  0.00           H  
HETATM   82  H46 UNL     1     -10.899  -1.821   1.114  1.00  0.00           H  
HETATM   83  H47 UNL     1      -9.856  -3.256   0.603  1.00  0.00           H  
HETATM   84  H48 UNL     1     -10.164   0.132   0.671  1.00  0.00           H  
HETATM   85  H49 UNL     1      -9.620   1.125  -0.691  1.00  0.00           H  
HETATM   86  H50 UNL     1     -12.401  -0.086  -0.436  1.00  0.00           H  
HETATM   87  H51 UNL     1     -11.800   1.033  -1.769  1.00  0.00           H  
HETATM   88  H52 UNL     1     -11.242   2.700  -0.049  1.00  0.00           H  
HETATM   89  H53 UNL     1     -11.851   1.612   1.235  1.00  0.00           H  
HETATM   90  H54 UNL     1     -14.088   1.990   0.704  1.00  0.00           H  
HETATM   91  H55 UNL     1     -13.432   3.545   0.079  1.00  0.00           H  
HETATM   92  H56 UNL     1     -13.696   2.138  -1.043  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   40   41
CONECT    3    4   42   43
CONECT    4    5   44   45
CONECT    5    6    8   46
CONECT    6    7   47   48
CONECT    7   49   50   51
CONECT    8    9   52   53
CONECT    9   10   10
CONECT   10   11   12
CONECT   11   54   55
CONECT   12   13   56
CONECT   13   14   15   15
CONECT   14   57   58
CONECT   15   16
CONECT   16   17   59   60
CONECT   17   18   61   62
CONECT   18   19   63   64
CONECT   19   20   65   66
CONECT   20   21   67   68
CONECT   21   22   69   70
CONECT   22   23   23
CONECT   23   24   25
CONECT   24   71   72
CONECT   25   26   73
CONECT   26   27   28   28
CONECT   27   74   75
CONECT   28   29
CONECT   29   30   76   77
CONECT   30   31   33   78
CONECT   31   32   79   80
CONECT   32   81   82   83
CONECT   33   34   84   85
CONECT   34   35   86   87
CONECT   35   36   88   89
CONECT   36   90   91   92
END

HMDB0248131
     RDKit          3D
Alexidine
 92 91  0  0  0  0  0  0  0  0999 V2000
   12.9606   -0.5441    1.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9876   -1.1601    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6198   -0.9977    0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4763   -1.5139    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1180   -0.9731   -1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0773   -1.0299   -2.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5495   -2.4151   -2.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6484    0.4936   -1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4923    0.6148   -0.1780 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2687    1.7110    0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1558    2.8086    0.3319 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1403    1.8234    1.2777 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7967    1.8662    0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006    3.1287    0.5791 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1320    0.8013    0.6326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704    0.7482    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    0.9404    1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3980    0.8687    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332    1.0517    1.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351    0.9906    1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -0.3318    0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7186   -0.2658    0.1814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4714   -1.2908    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9613   -2.4666    0.9145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8353   -1.2470   -0.1327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3923   -0.0667   -0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6012    1.1128   -0.8737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6272   -0.0559   -1.0264 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4262   -1.2464   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8497   -0.9057   -1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7183   -2.1138   -1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7378   -2.6088    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2824    0.2690   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6933    0.7068   -0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9898    1.9021    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3814    2.4329   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9809   -1.1765    2.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5856    0.4494    1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9554   -0.5143    0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2697   -2.2547    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1788   -0.7618   -0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6261   -1.5623    1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5223    0.0899    1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5165   -1.5027    0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6407   -2.6289    0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1894   -1.5303   -1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8474   -0.2476   -2.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4299   -0.7383   -3.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4699   -2.2687   -3.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8563   -3.0212   -1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7978   -2.9738   -3.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4279    0.8032   -2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4767    1.1215   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4309    3.3877    1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5170    2.9953   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2872    1.8824    2.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1533    3.8278    1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8025    3.3675   -0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306    1.5502   -0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213   -0.2473   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711    1.8976    1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539    0.1429    2.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081    1.6983    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801   -0.1314    0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958    2.0510    2.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4879    0.3136    2.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2461    1.8299    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315    1.0849    2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088   -0.5329   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2356   -1.1733    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4218   -3.1709    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0720   -2.7185    1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4272   -2.1098   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2831    1.5915    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3417    1.4958   -1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4048   -1.5808    0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1041   -2.0614   -1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8612   -0.6259   -2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7353   -1.9585   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2733   -2.9335   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6220   -3.3030    0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8988   -1.8210    1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8563   -3.2559    0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1644    0.1316    0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6198    1.1251   -0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4007   -0.0856   -0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8004    1.0333   -1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2418    2.6996   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8507    1.6117    1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0883    1.9895    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4321    3.5445    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6963    2.1376   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
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 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
 11 54  1  0
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 29 76  1  0
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 31 79  1  0
 31 80  1  0
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 32 82  1  0
 32 83  1  0
 33 84  1  0
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 34 87  1  0
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 35 89  1  0
 36 90  1  0
 36 91  1  0
 36 92  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,1'-Hexamethylenebis(5-(2-ethylhexyl)biguanide)	ChEBI
Alexidina	ChEBI
Alexidinum	ChEBI
Bisguadine	ChEBI
N,N'-bis(2-ethylhexyl)-3,12-diimino-2,4,11,13-tetraazatetradecanediimidamide	ChEBI
Rotersept	MeSH
Alexidine diacetate	MeSH
Alexidine dihydrchloride	MeSH
Alexidine dihydrofluoride	MeSH

Chemical Formula

C₂₆H₅₆N₁₀

Average Molecular Weight

508.804

Monoisotopic Molecular Weight

508.468941843

IUPAC Name

1-{N''-[6-(N'-{amino[N''-(2-ethylhexyl)carbamimidamido]methylidene}amino)hexyl]carbamimidamido}-N'-(2-ethylhexyl)methanimidamide

Traditional Name

1-{N''-[6-(N'-{amino[N''-(2-ethylhexyl)carbamimidamido]methylidene}amino)hexyl]carbamimidamido}-N'-(2-ethylhexyl)methanimidamide

CAS Registry Number

Not Available

SMILES

CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N)NC(N)=NCC(CC)CCCC

InChI Identifier

InChI=1S/C26H56N10/c1-5-9-15-21(7-3)19-33-25(29)35-23(27)31-17-13-11-12-14-18-32-24(28)36-26(30)34-20-22(8-4)16-10-6-2/h21-22H,5-20H2,1-4H3,(H5,27,29,31,33,35)(H5,28,30,32,34,36)

InChI Key

LFVVNPBBFUSSHL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biguanides. These are organic compounds containing two N-linked guanidines.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Guanidines

Direct Parent

Biguanides

Alternative Parents

Substituents

Biguanide
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organopnictogen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

biguanides (CHEBI:53661 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.84	ALOGPS
logP	5.32	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	11.71	ChemAxon
Physiological Charge	4	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	177.58 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	152.11 m³·mol⁻¹	ChemAxon
Polarizability	63.94 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	229.387	30932474
DeepCCS	[M-H]-	226.462	30932474
DeepCCS	[M-2H]-	261.321	30932474
DeepCCS	[M+Na]+	236.668	30932474
AllCCS	[M+H]+	235.7	32859911
AllCCS	[M+H-H2O]+	234.7	32859911
AllCCS	[M+NH4]+	236.6	32859911
AllCCS	[M+Na]+	236.9	32859911
AllCCS	[M-H]-	217.5	32859911
AllCCS	[M+Na-2H]-	220.9	32859911
AllCCS	[M+HCOO]-	224.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alexidine	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N)NC(N)=NCC(CC)CCCC	3903.6	Standard polar	33892256
Alexidine	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N)NC(N)=NCC(CC)CCCC	3875.3	Standard non polar	33892256
Alexidine	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N)NC(N)=NCC(CC)CCCC	4284.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alexidine,1TMS,isomer #1	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N[Si](C)(C)C	4453.7	Semi standard non polar	33892256
Alexidine,1TMS,isomer #1	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N[Si](C)(C)C	3321.4	Standard non polar	33892256
Alexidine,1TMS,isomer #1	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N[Si](C)(C)C	8263.2	Standard polar	33892256
Alexidine,1TMS,isomer #2	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(NC(N)=NCC(CC)CCCC)N[Si](C)(C)C	4453.7	Semi standard non polar	33892256
Alexidine,1TMS,isomer #2	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(NC(N)=NCC(CC)CCCC)N[Si](C)(C)C	3316.9	Standard non polar	33892256
Alexidine,1TMS,isomer #2	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(NC(N)=NCC(CC)CCCC)N[Si](C)(C)C	8264.3	Standard polar	33892256
Alexidine,1TMS,isomer #3	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C	4263.4	Semi standard non polar	33892256
Alexidine,1TMS,isomer #3	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C	3363.1	Standard non polar	33892256
Alexidine,1TMS,isomer #3	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C	8230.8	Standard polar	33892256
Alexidine,2TMS,isomer #1	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N[Si](C)(C)C)N[Si](C)(C)C	4435.6	Semi standard non polar	33892256
Alexidine,2TMS,isomer #1	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N[Si](C)(C)C)N[Si](C)(C)C	3250.4	Standard non polar	33892256
Alexidine,2TMS,isomer #1	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N[Si](C)(C)C)N[Si](C)(C)C	8042.9	Standard polar	33892256
Alexidine,2TMS,isomer #10	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(NC(N)=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C	4276.0	Semi standard non polar	33892256
Alexidine,2TMS,isomer #10	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(NC(N)=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C	3261.0	Standard non polar	33892256
Alexidine,2TMS,isomer #10	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(NC(N)=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C	8137.9	Standard polar	33892256
Alexidine,2TMS,isomer #11	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(N)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)[Si](C)(C)C	4095.0	Semi standard non polar	33892256
Alexidine,2TMS,isomer #11	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(N)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)[Si](C)(C)C	3358.0	Standard non polar	33892256
Alexidine,2TMS,isomer #11	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(N)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)[Si](C)(C)C	8034.4	Standard polar	33892256
Alexidine,2TMS,isomer #2	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N[Si](C)(C)C)N[Si](C)(C)C	4441.0	Semi standard non polar	33892256
Alexidine,2TMS,isomer #2	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N[Si](C)(C)C)N[Si](C)(C)C	3244.4	Standard non polar	33892256
Alexidine,2TMS,isomer #2	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N[Si](C)(C)C)N[Si](C)(C)C	8046.2	Standard polar	33892256
Alexidine,2TMS,isomer #3	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N[Si](C)(C)C)N[Si](C)(C)C	4405.1	Semi standard non polar	33892256
Alexidine,2TMS,isomer #3	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N[Si](C)(C)C)N[Si](C)(C)C	3262.5	Standard non polar	33892256
Alexidine,2TMS,isomer #3	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N[Si](C)(C)C)N[Si](C)(C)C	8053.4	Standard polar	33892256
Alexidine,2TMS,isomer #4	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N[Si](C)(C)C	4292.7	Semi standard non polar	33892256
Alexidine,2TMS,isomer #4	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N[Si](C)(C)C	3305.1	Standard non polar	33892256
Alexidine,2TMS,isomer #4	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N[Si](C)(C)C	7996.4	Standard polar	33892256
Alexidine,2TMS,isomer #5	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C	4244.9	Semi standard non polar	33892256
Alexidine,2TMS,isomer #5	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C	3307.1	Standard non polar	33892256
Alexidine,2TMS,isomer #5	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C	8011.9	Standard polar	33892256
Alexidine,2TMS,isomer #6	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C	4271.3	Semi standard non polar	33892256
Alexidine,2TMS,isomer #6	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C	3265.5	Standard non polar	33892256
Alexidine,2TMS,isomer #6	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C	8139.4	Standard polar	33892256
Alexidine,2TMS,isomer #7	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(NC(N)=NCC(CC)CCCC)N[Si](C)(C)C)N[Si](C)(C)C	4444.7	Semi standard non polar	33892256
Alexidine,2TMS,isomer #7	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(NC(N)=NCC(CC)CCCC)N[Si](C)(C)C)N[Si](C)(C)C	3238.9	Standard non polar	33892256
Alexidine,2TMS,isomer #7	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(NC(N)=NCC(CC)CCCC)N[Si](C)(C)C)N[Si](C)(C)C	8049.6	Standard polar	33892256
Alexidine,2TMS,isomer #8	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N[Si](C)(C)C	4295.5	Semi standard non polar	33892256
Alexidine,2TMS,isomer #8	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N[Si](C)(C)C	3301.9	Standard non polar	33892256
Alexidine,2TMS,isomer #8	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N[Si](C)(C)C	7998.1	Standard polar	33892256
Alexidine,2TMS,isomer #9	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N[Si](C)(C)C)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C	4257.0	Semi standard non polar	33892256
Alexidine,2TMS,isomer #9	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N[Si](C)(C)C)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C	3302.5	Standard non polar	33892256
Alexidine,2TMS,isomer #9	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N[Si](C)(C)C)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C	8012.3	Standard polar	33892256
Alexidine,3TMS,isomer #1	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	4450.8	Semi standard non polar	33892256
Alexidine,3TMS,isomer #1	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	3186.2	Standard non polar	33892256
Alexidine,3TMS,isomer #1	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	7734.6	Standard polar	33892256
Alexidine,3TMS,isomer #10	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N[Si](C)(C)C)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C	4267.4	Semi standard non polar	33892256
Alexidine,3TMS,isomer #10	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N[Si](C)(C)C)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C	3226.3	Standard non polar	33892256
Alexidine,3TMS,isomer #10	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N[Si](C)(C)C)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C	7718.2	Standard polar	33892256
Alexidine,3TMS,isomer #11	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	4300.5	Semi standard non polar	33892256
Alexidine,3TMS,isomer #11	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3169.2	Standard non polar	33892256
Alexidine,3TMS,isomer #11	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	7833.3	Standard polar	33892256
Alexidine,3TMS,isomer #12	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4300.0	Semi standard non polar	33892256
Alexidine,3TMS,isomer #12	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3173.1	Standard non polar	33892256
Alexidine,3TMS,isomer #12	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	7829.3	Standard polar	33892256
Alexidine,3TMS,isomer #13	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4126.2	Semi standard non polar	33892256
Alexidine,3TMS,isomer #13	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3292.0	Standard non polar	33892256
Alexidine,3TMS,isomer #13	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	7747.7	Standard polar	33892256
Alexidine,3TMS,isomer #14	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4176.0	Semi standard non polar	33892256
Alexidine,3TMS,isomer #14	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3243.0	Standard non polar	33892256
Alexidine,3TMS,isomer #14	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	7862.4	Standard polar	33892256
Alexidine,3TMS,isomer #15	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4145.4	Semi standard non polar	33892256
Alexidine,3TMS,isomer #15	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3253.3	Standard non polar	33892256
Alexidine,3TMS,isomer #15	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	7887.4	Standard polar	33892256
Alexidine,3TMS,isomer #16	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N[Si](C)(C)C)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N[Si](C)(C)C	4300.2	Semi standard non polar	33892256
Alexidine,3TMS,isomer #16	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N[Si](C)(C)C)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N[Si](C)(C)C	3211.7	Standard non polar	33892256
Alexidine,3TMS,isomer #16	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N[Si](C)(C)C)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N[Si](C)(C)C	7702.8	Standard polar	33892256
Alexidine,3TMS,isomer #17	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(NC(N)=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	4329.1	Semi standard non polar	33892256
Alexidine,3TMS,isomer #17	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(NC(N)=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3150.0	Standard non polar	33892256
Alexidine,3TMS,isomer #17	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(NC(N)=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	7835.9	Standard polar	33892256
Alexidine,3TMS,isomer #18	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(N[Si](C)(C)C)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)[Si](C)(C)C	4133.5	Semi standard non polar	33892256
Alexidine,3TMS,isomer #18	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(N[Si](C)(C)C)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)[Si](C)(C)C	3288.7	Standard non polar	33892256
Alexidine,3TMS,isomer #18	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(N[Si](C)(C)C)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)[Si](C)(C)C	7748.3	Standard polar	33892256
Alexidine,3TMS,isomer #19	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4172.6	Semi standard non polar	33892256
Alexidine,3TMS,isomer #19	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3237.9	Standard non polar	33892256
Alexidine,3TMS,isomer #19	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	7861.2	Standard polar	33892256
Alexidine,3TMS,isomer #2	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	4285.3	Semi standard non polar	33892256
Alexidine,3TMS,isomer #2	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3223.7	Standard non polar	33892256
Alexidine,3TMS,isomer #2	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	7698.5	Standard polar	33892256
Alexidine,3TMS,isomer #20	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4156.5	Semi standard non polar	33892256
Alexidine,3TMS,isomer #20	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3243.9	Standard non polar	33892256
Alexidine,3TMS,isomer #20	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	7885.6	Standard polar	33892256
Alexidine,3TMS,isomer #3	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	4320.1	Semi standard non polar	33892256
Alexidine,3TMS,isomer #3	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3156.2	Standard non polar	33892256
Alexidine,3TMS,isomer #3	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	7833.4	Standard polar	33892256
Alexidine,3TMS,isomer #4	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(NC(=NCC(CC)CCCC)N[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	4456.0	Semi standard non polar	33892256
Alexidine,3TMS,isomer #4	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(NC(=NCC(CC)CCCC)N[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	3182.9	Standard non polar	33892256
Alexidine,3TMS,isomer #4	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(NC(=NCC(CC)CCCC)N[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	7740.4	Standard polar	33892256
Alexidine,3TMS,isomer #5	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N[Si](C)(C)C)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N[Si](C)(C)C	4294.9	Semi standard non polar	33892256
Alexidine,3TMS,isomer #5	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N[Si](C)(C)C)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N[Si](C)(C)C	3216.3	Standard non polar	33892256
Alexidine,3TMS,isomer #5	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N[Si](C)(C)C)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N[Si](C)(C)C	7699.4	Standard polar	33892256
Alexidine,3TMS,isomer #6	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	4291.2	Semi standard non polar	33892256
Alexidine,3TMS,isomer #6	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3219.2	Standard non polar	33892256
Alexidine,3TMS,isomer #6	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	7702.0	Standard polar	33892256
Alexidine,3TMS,isomer #7	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	4324.4	Semi standard non polar	33892256
Alexidine,3TMS,isomer #7	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3152.9	Standard non polar	33892256
Alexidine,3TMS,isomer #7	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	7836.6	Standard polar	33892256
Alexidine,3TMS,isomer #8	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4324.2	Semi standard non polar	33892256
Alexidine,3TMS,isomer #8	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3153.5	Standard non polar	33892256
Alexidine,3TMS,isomer #8	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	7832.7	Standard polar	33892256
Alexidine,3TMS,isomer #9	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(N)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	4298.4	Semi standard non polar	33892256
Alexidine,3TMS,isomer #9	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(N)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	3234.3	Standard non polar	33892256
Alexidine,3TMS,isomer #9	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(N)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	7691.7	Standard polar	33892256
Alexidine,4TMS,isomer #1	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(NC(=NCC(CC)CCCC)N[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	4497.2	Semi standard non polar	33892256
Alexidine,4TMS,isomer #1	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(NC(=NCC(CC)CCCC)N[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	3071.1	Standard non polar	33892256
Alexidine,4TMS,isomer #1	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(NC(=NCC(CC)CCCC)N[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	7316.1	Standard polar	33892256
Alexidine,4TMS,isomer #10	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4231.4	Semi standard non polar	33892256
Alexidine,4TMS,isomer #10	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3114.1	Standard non polar	33892256
Alexidine,4TMS,isomer #10	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	7640.7	Standard polar	33892256
Alexidine,4TMS,isomer #11	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(N[Si](C)(C)C)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	4330.3	Semi standard non polar	33892256
Alexidine,4TMS,isomer #11	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(N[Si](C)(C)C)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	3121.1	Standard non polar	33892256
Alexidine,4TMS,isomer #11	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(N[Si](C)(C)C)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	7286.1	Standard polar	33892256
Alexidine,4TMS,isomer #12	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N[Si](C)(C)C)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	4334.7	Semi standard non polar	33892256
Alexidine,4TMS,isomer #12	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N[Si](C)(C)C)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3133.2	Standard non polar	33892256
Alexidine,4TMS,isomer #12	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N[Si](C)(C)C)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	7297.4	Standard polar	33892256
Alexidine,4TMS,isomer #13	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	4364.3	Semi standard non polar	33892256
Alexidine,4TMS,isomer #13	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	3061.4	Standard non polar	33892256
Alexidine,4TMS,isomer #13	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	7433.0	Standard polar	33892256
Alexidine,4TMS,isomer #14	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(NC(=NCC(CC)CCCC)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	4366.8	Semi standard non polar	33892256
Alexidine,4TMS,isomer #14	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(NC(=NCC(CC)CCCC)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3062.8	Standard non polar	33892256
Alexidine,4TMS,isomer #14	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(NC(=NCC(CC)CCCC)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	7426.3	Standard polar	33892256
Alexidine,4TMS,isomer #15	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(NC(=NCC(CC)CCCC)N[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4364.2	Semi standard non polar	33892256
Alexidine,4TMS,isomer #15	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(NC(=NCC(CC)CCCC)N[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3060.4	Standard non polar	33892256
Alexidine,4TMS,isomer #15	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(NC(=NCC(CC)CCCC)N[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	7446.4	Standard polar	33892256
Alexidine,4TMS,isomer #16	CCCCC(CC)CN=C(N)N(C(=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	4160.4	Semi standard non polar	33892256
Alexidine,4TMS,isomer #16	CCCCC(CC)CN=C(N)N(C(=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	3212.9	Standard non polar	33892256
Alexidine,4TMS,isomer #16	CCCCC(CC)CN=C(N)N(C(=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	7375.9	Standard polar	33892256
Alexidine,4TMS,isomer #17	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	4198.9	Semi standard non polar	33892256
Alexidine,4TMS,isomer #17	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3165.8	Standard non polar	33892256
Alexidine,4TMS,isomer #17	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	7522.5	Standard polar	33892256
Alexidine,4TMS,isomer #18	CCCCC(CC)CN=C(N)N(C(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	4198.8	Semi standard non polar	33892256
Alexidine,4TMS,isomer #18	CCCCC(CC)CN=C(N)N(C(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	3156.8	Standard non polar	33892256
Alexidine,4TMS,isomer #18	CCCCC(CC)CN=C(N)N(C(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	7512.2	Standard polar	33892256
Alexidine,4TMS,isomer #19	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	4192.0	Semi standard non polar	33892256
Alexidine,4TMS,isomer #19	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3167.2	Standard non polar	33892256
Alexidine,4TMS,isomer #19	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	7528.1	Standard polar	33892256
Alexidine,4TMS,isomer #2	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	4321.2	Semi standard non polar	33892256
Alexidine,4TMS,isomer #2	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	3128.1	Standard non polar	33892256
Alexidine,4TMS,isomer #2	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	7285.8	Standard polar	33892256
Alexidine,4TMS,isomer #20	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4188.6	Semi standard non polar	33892256
Alexidine,4TMS,isomer #20	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3155.6	Standard non polar	33892256
Alexidine,4TMS,isomer #20	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	7510.8	Standard polar	33892256
Alexidine,4TMS,isomer #21	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4233.4	Semi standard non polar	33892256
Alexidine,4TMS,isomer #21	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3109.1	Standard non polar	33892256
Alexidine,4TMS,isomer #21	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	7640.1	Standard polar	33892256
Alexidine,4TMS,isomer #22	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(N[Si](C)(C)C)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4168.7	Semi standard non polar	33892256
Alexidine,4TMS,isomer #22	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(N[Si](C)(C)C)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3230.9	Standard non polar	33892256
Alexidine,4TMS,isomer #22	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(N[Si](C)(C)C)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	7370.8	Standard polar	33892256
Alexidine,4TMS,isomer #23	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(N)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	4221.4	Semi standard non polar	33892256
Alexidine,4TMS,isomer #23	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(N)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3171.7	Standard non polar	33892256
Alexidine,4TMS,isomer #23	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(N)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	7491.2	Standard polar	33892256
Alexidine,4TMS,isomer #24	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	4225.3	Semi standard non polar	33892256
Alexidine,4TMS,isomer #24	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	3170.3	Standard non polar	33892256
Alexidine,4TMS,isomer #24	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	7494.8	Standard polar	33892256
Alexidine,4TMS,isomer #25	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4166.7	Semi standard non polar	33892256
Alexidine,4TMS,isomer #25	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3183.1	Standard non polar	33892256
Alexidine,4TMS,isomer #25	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	7499.3	Standard polar	33892256
Alexidine,4TMS,isomer #26	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N[Si](C)(C)C)N(C(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4165.8	Semi standard non polar	33892256
Alexidine,4TMS,isomer #26	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N[Si](C)(C)C)N(C(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3184.5	Standard non polar	33892256
Alexidine,4TMS,isomer #26	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N[Si](C)(C)C)N(C(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	7502.8	Standard polar	33892256
Alexidine,4TMS,isomer #27	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4240.0	Semi standard non polar	33892256
Alexidine,4TMS,isomer #27	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3131.9	Standard non polar	33892256
Alexidine,4TMS,isomer #27	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	7627.9	Standard polar	33892256
Alexidine,4TMS,isomer #28	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4096.3	Semi standard non polar	33892256
Alexidine,4TMS,isomer #28	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3287.4	Standard non polar	33892256
Alexidine,4TMS,isomer #28	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	7636.3	Standard polar	33892256
Alexidine,4TMS,isomer #29	CCCCC(CC)CN=C(N)N(C(=NCCCCCCN=C(N[Si](C)(C)C)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	4171.2	Semi standard non polar	33892256
Alexidine,4TMS,isomer #29	CCCCC(CC)CN=C(N)N(C(=NCCCCCCN=C(N[Si](C)(C)C)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	3209.0	Standard non polar	33892256
Alexidine,4TMS,isomer #29	CCCCC(CC)CN=C(N)N(C(=NCCCCCCN=C(N[Si](C)(C)C)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	7376.9	Standard polar	33892256
Alexidine,4TMS,isomer #3	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N[Si](C)(C)C)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	4331.2	Semi standard non polar	33892256
Alexidine,4TMS,isomer #3	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N[Si](C)(C)C)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3137.3	Standard non polar	33892256
Alexidine,4TMS,isomer #3	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N[Si](C)(C)C)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	7291.4	Standard polar	33892256
Alexidine,4TMS,isomer #30	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	4200.8	Semi standard non polar	33892256
Alexidine,4TMS,isomer #30	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3159.0	Standard non polar	33892256
Alexidine,4TMS,isomer #30	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	7525.4	Standard polar	33892256
Alexidine,4TMS,isomer #31	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N[Si](C)(C)C)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4198.7	Semi standard non polar	33892256
Alexidine,4TMS,isomer #31	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N[Si](C)(C)C)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3151.4	Standard non polar	33892256
Alexidine,4TMS,isomer #31	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N[Si](C)(C)C)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	7511.7	Standard polar	33892256
Alexidine,4TMS,isomer #32	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(NC(N)=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4236.2	Semi standard non polar	33892256
Alexidine,4TMS,isomer #32	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(NC(N)=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3104.1	Standard non polar	33892256
Alexidine,4TMS,isomer #32	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(NC(N)=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	7639.5	Standard polar	33892256
Alexidine,4TMS,isomer #33	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4099.6	Semi standard non polar	33892256
Alexidine,4TMS,isomer #33	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3281.0	Standard non polar	33892256
Alexidine,4TMS,isomer #33	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	7634.6	Standard polar	33892256
Alexidine,4TMS,isomer #4	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	4361.9	Semi standard non polar	33892256
Alexidine,4TMS,isomer #4	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	3065.3	Standard non polar	33892256
Alexidine,4TMS,isomer #4	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	7427.4	Standard polar	33892256
Alexidine,4TMS,isomer #5	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	4364.6	Semi standard non polar	33892256
Alexidine,4TMS,isomer #5	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3066.8	Standard non polar	33892256
Alexidine,4TMS,isomer #5	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	7420.6	Standard polar	33892256
Alexidine,4TMS,isomer #6	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	4357.5	Semi standard non polar	33892256
Alexidine,4TMS,isomer #6	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	3064.2	Standard non polar	33892256
Alexidine,4TMS,isomer #6	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	7447.4	Standard polar	33892256
Alexidine,4TMS,isomer #7	CCCCC(CC)CN=C(N[Si](C)(C)C)N(C(N)=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4150.9	Semi standard non polar	33892256
Alexidine,4TMS,isomer #7	CCCCC(CC)CN=C(N[Si](C)(C)C)N(C(N)=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3216.8	Standard non polar	33892256
Alexidine,4TMS,isomer #7	CCCCC(CC)CN=C(N[Si](C)(C)C)N(C(N)=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	7375.0	Standard polar	33892256
Alexidine,4TMS,isomer #8	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	4190.0	Semi standard non polar	33892256
Alexidine,4TMS,isomer #8	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3174.0	Standard non polar	33892256
Alexidine,4TMS,isomer #8	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	7525.2	Standard polar	33892256
Alexidine,4TMS,isomer #9	CCCCC(CC)CN=C(N[Si](C)(C)C)N(C(N)=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4188.5	Semi standard non polar	33892256
Alexidine,4TMS,isomer #9	CCCCC(CC)CN=C(N[Si](C)(C)C)N(C(N)=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3160.9	Standard non polar	33892256
Alexidine,4TMS,isomer #9	CCCCC(CC)CN=C(N[Si](C)(C)C)N(C(N)=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	7511.4	Standard polar	33892256
Alexidine,5TMS,isomer #1	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(N[Si](C)(C)C)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	4373.0	Semi standard non polar	33892256
Alexidine,5TMS,isomer #1	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(N[Si](C)(C)C)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	3059.3	Standard non polar	33892256
Alexidine,5TMS,isomer #1	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(N[Si](C)(C)C)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	6677.6	Standard polar	33892256
Alexidine,5TMS,isomer #10	CCCCC(CC)CN=C(N[Si](C)(C)C)N(C(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	4238.7	Semi standard non polar	33892256
Alexidine,5TMS,isomer #10	CCCCC(CC)CN=C(N[Si](C)(C)C)N(C(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	3113.9	Standard non polar	33892256
Alexidine,5TMS,isomer #10	CCCCC(CC)CN=C(N[Si](C)(C)C)N(C(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	6988.5	Standard polar	33892256
Alexidine,5TMS,isomer #11	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	4297.4	Semi standard non polar	33892256
Alexidine,5TMS,isomer #11	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3073.9	Standard non polar	33892256
Alexidine,5TMS,isomer #11	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	7106.8	Standard polar	33892256
Alexidine,5TMS,isomer #12	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4292.0	Semi standard non polar	33892256
Alexidine,5TMS,isomer #12	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3070.3	Standard non polar	33892256
Alexidine,5TMS,isomer #12	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	7124.7	Standard polar	33892256
Alexidine,5TMS,isomer #13	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	4288.6	Semi standard non polar	33892256
Alexidine,5TMS,isomer #13	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3072.6	Standard non polar	33892256
Alexidine,5TMS,isomer #13	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	7118.9	Standard polar	33892256
Alexidine,5TMS,isomer #14	CCCCC(CC)CN=C(N[Si](C)(C)C)N(C(N)=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4113.7	Semi standard non polar	33892256
Alexidine,5TMS,isomer #14	CCCCC(CC)CN=C(N[Si](C)(C)C)N(C(N)=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3257.2	Standard non polar	33892256
Alexidine,5TMS,isomer #14	CCCCC(CC)CN=C(N[Si](C)(C)C)N(C(N)=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	7222.0	Standard polar	33892256
Alexidine,5TMS,isomer #15	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4145.4	Semi standard non polar	33892256
Alexidine,5TMS,isomer #15	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3213.9	Standard non polar	33892256
Alexidine,5TMS,isomer #15	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	7343.8	Standard polar	33892256
Alexidine,5TMS,isomer #16	CCCCC(CC)CN=C(N)N(C(=NCCCCCCN=C(N[Si](C)(C)C)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	4195.4	Semi standard non polar	33892256
Alexidine,5TMS,isomer #16	CCCCC(CC)CN=C(N)N(C(=NCCCCCCN=C(N[Si](C)(C)C)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	3160.0	Standard non polar	33892256
Alexidine,5TMS,isomer #16	CCCCC(CC)CN=C(N)N(C(=NCCCCCCN=C(N[Si](C)(C)C)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	6831.4	Standard polar	33892256
Alexidine,5TMS,isomer #17	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	4237.2	Semi standard non polar	33892256
Alexidine,5TMS,isomer #17	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	3112.4	Standard non polar	33892256
Alexidine,5TMS,isomer #17	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	7017.4	Standard polar	33892256
Alexidine,5TMS,isomer #18	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(N[Si](C)(C)C)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	4231.1	Semi standard non polar	33892256
Alexidine,5TMS,isomer #18	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(N[Si](C)(C)C)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3102.9	Standard non polar	33892256
Alexidine,5TMS,isomer #18	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(N[Si](C)(C)C)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	6968.6	Standard polar	33892256
Alexidine,5TMS,isomer #19	CCCCC(CC)CN=C(N)N(C(=NCCCCCCN=C(NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	4233.5	Semi standard non polar	33892256
Alexidine,5TMS,isomer #19	CCCCC(CC)CN=C(N)N(C(=NCCCCCCN=C(NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	3099.8	Standard non polar	33892256
Alexidine,5TMS,isomer #19	CCCCC(CC)CN=C(N)N(C(=NCCCCCCN=C(NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	6974.7	Standard polar	33892256
Alexidine,5TMS,isomer #2	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	4411.6	Semi standard non polar	33892256
Alexidine,5TMS,isomer #2	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	3002.1	Standard non polar	33892256
Alexidine,5TMS,isomer #2	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	6846.4	Standard polar	33892256
Alexidine,5TMS,isomer #20	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	4233.4	Semi standard non polar	33892256
Alexidine,5TMS,isomer #20	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3120.7	Standard non polar	33892256
Alexidine,5TMS,isomer #20	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	6974.5	Standard polar	33892256
Alexidine,5TMS,isomer #21	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N[Si](C)(C)C)N(C(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	4233.0	Semi standard non polar	33892256
Alexidine,5TMS,isomer #21	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N[Si](C)(C)C)N(C(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3119.6	Standard non polar	33892256
Alexidine,5TMS,isomer #21	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N[Si](C)(C)C)N(C(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	6978.8	Standard polar	33892256
Alexidine,5TMS,isomer #22	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N[Si](C)(C)C)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4238.9	Semi standard non polar	33892256
Alexidine,5TMS,isomer #22	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N[Si](C)(C)C)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3109.0	Standard non polar	33892256
Alexidine,5TMS,isomer #22	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N[Si](C)(C)C)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	6987.6	Standard polar	33892256
Alexidine,5TMS,isomer #23	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	4303.6	Semi standard non polar	33892256
Alexidine,5TMS,isomer #23	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3067.4	Standard non polar	33892256
Alexidine,5TMS,isomer #23	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	7111.6	Standard polar	33892256
Alexidine,5TMS,isomer #24	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4293.1	Semi standard non polar	33892256
Alexidine,5TMS,isomer #24	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3065.7	Standard non polar	33892256
Alexidine,5TMS,isomer #24	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	7123.7	Standard polar	33892256
Alexidine,5TMS,isomer #25	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(NC(=NCC(CC)CCCC)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4290.2	Semi standard non polar	33892256
Alexidine,5TMS,isomer #25	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(NC(=NCC(CC)CCCC)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3068.0	Standard non polar	33892256
Alexidine,5TMS,isomer #25	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(NC(=NCC(CC)CCCC)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	7117.9	Standard polar	33892256
Alexidine,5TMS,isomer #26	CCCCC(CC)CN=C(N)N(C(=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	4118.6	Semi standard non polar	33892256
Alexidine,5TMS,isomer #26	CCCCC(CC)CN=C(N)N(C(=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	3254.7	Standard non polar	33892256
Alexidine,5TMS,isomer #26	CCCCC(CC)CN=C(N)N(C(=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	7222.8	Standard polar	33892256
Alexidine,5TMS,isomer #27	CCCCC(CC)CN=C(N)N(C(=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4115.9	Semi standard non polar	33892256
Alexidine,5TMS,isomer #27	CCCCC(CC)CN=C(N)N(C(=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3250.3	Standard non polar	33892256
Alexidine,5TMS,isomer #27	CCCCC(CC)CN=C(N)N(C(=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	7219.5	Standard polar	33892256
Alexidine,5TMS,isomer #28	CCCCC(CC)CN=C(N)N(C(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4145.9	Semi standard non polar	33892256
Alexidine,5TMS,isomer #28	CCCCC(CC)CN=C(N)N(C(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3207.3	Standard non polar	33892256
Alexidine,5TMS,isomer #28	CCCCC(CC)CN=C(N)N(C(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	7341.1	Standard polar	33892256
Alexidine,5TMS,isomer #29	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4143.4	Semi standard non polar	33892256
Alexidine,5TMS,isomer #29	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3208.7	Standard non polar	33892256
Alexidine,5TMS,isomer #29	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	7343.1	Standard polar	33892256
Alexidine,5TMS,isomer #3	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(NC(=NCC(CC)CCCC)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	4411.5	Semi standard non polar	33892256
Alexidine,5TMS,isomer #3	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(NC(=NCC(CC)CCCC)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	3003.8	Standard non polar	33892256
Alexidine,5TMS,isomer #3	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(NC(=NCC(CC)CCCC)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	6835.7	Standard polar	33892256
Alexidine,5TMS,isomer #30	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4130.9	Semi standard non polar	33892256
Alexidine,5TMS,isomer #30	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3260.7	Standard non polar	33892256
Alexidine,5TMS,isomer #30	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	7171.0	Standard polar	33892256
Alexidine,5TMS,isomer #31	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(N[Si](C)(C)C)N(C(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4134.1	Semi standard non polar	33892256
Alexidine,5TMS,isomer #31	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(N[Si](C)(C)C)N(C(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3261.3	Standard non polar	33892256
Alexidine,5TMS,isomer #31	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(N[Si](C)(C)C)N(C(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	7174.3	Standard polar	33892256
Alexidine,5TMS,isomer #32	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4231.5	Semi standard non polar	33892256
Alexidine,5TMS,isomer #32	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3200.8	Standard non polar	33892256
Alexidine,5TMS,isomer #32	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	7303.8	Standard polar	33892256
Alexidine,5TMS,isomer #33	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N(C(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4140.6	Semi standard non polar	33892256
Alexidine,5TMS,isomer #33	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N(C(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3271.5	Standard non polar	33892256
Alexidine,5TMS,isomer #33	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N(C(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	7291.4	Standard polar	33892256
Alexidine,5TMS,isomer #34	CCCCC(CC)CN=C(N)N(C(=NCCCCCCN=C(N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	4121.3	Semi standard non polar	33892256
Alexidine,5TMS,isomer #34	CCCCC(CC)CN=C(N)N(C(=NCCCCCCN=C(N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	3247.7	Standard non polar	33892256
Alexidine,5TMS,isomer #34	CCCCC(CC)CN=C(N)N(C(=NCCCCCCN=C(N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	7220.3	Standard polar	33892256
Alexidine,5TMS,isomer #35	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4144.6	Semi standard non polar	33892256
Alexidine,5TMS,isomer #35	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3201.9	Standard non polar	33892256
Alexidine,5TMS,isomer #35	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N(C(N)=NCC(CC)CCCC)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	7340.4	Standard polar	33892256
Alexidine,5TMS,isomer #4	CCCCC(CC)CN=C(N[Si](C)(C)C)N(C(N)=NCCCCCCN=C(N[Si](C)(C)C)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4187.5	Semi standard non polar	33892256
Alexidine,5TMS,isomer #4	CCCCC(CC)CN=C(N[Si](C)(C)C)N(C(N)=NCCCCCCN=C(N[Si](C)(C)C)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3164.8	Standard non polar	33892256
Alexidine,5TMS,isomer #4	CCCCC(CC)CN=C(N[Si](C)(C)C)N(C(N)=NCCCCCCN=C(N[Si](C)(C)C)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6830.8	Standard polar	33892256
Alexidine,5TMS,isomer #5	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	4230.9	Semi standard non polar	33892256
Alexidine,5TMS,isomer #5	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	3120.3	Standard non polar	33892256
Alexidine,5TMS,isomer #5	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	7021.5	Standard polar	33892256
Alexidine,5TMS,isomer #6	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	4226.2	Semi standard non polar	33892256
Alexidine,5TMS,isomer #6	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3108.3	Standard non polar	33892256
Alexidine,5TMS,isomer #6	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	6968.1	Standard polar	33892256
Alexidine,5TMS,isomer #7	CCCCC(CC)CN=C(N[Si](C)(C)C)N(C(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	4228.2	Semi standard non polar	33892256
Alexidine,5TMS,isomer #7	CCCCC(CC)CN=C(N[Si](C)(C)C)N(C(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	3105.3	Standard non polar	33892256
Alexidine,5TMS,isomer #7	CCCCC(CC)CN=C(N[Si](C)(C)C)N(C(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	6974.3	Standard polar	33892256
Alexidine,5TMS,isomer #8	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	4231.2	Semi standard non polar	33892256
Alexidine,5TMS,isomer #8	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3126.8	Standard non polar	33892256
Alexidine,5TMS,isomer #8	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N(C(=NCC(CC)CCCC)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	6969.3	Standard polar	33892256
Alexidine,5TMS,isomer #9	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N[Si](C)(C)C)N(C(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	4230.7	Semi standard non polar	33892256
Alexidine,5TMS,isomer #9	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N[Si](C)(C)C)N(C(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3125.8	Standard non polar	33892256
Alexidine,5TMS,isomer #9	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N[Si](C)(C)C)N(C(=NCC(CC)CCCC)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	6973.7	Standard polar	33892256
Alexidine,1TBDMS,isomer #1	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C	4509.3	Semi standard non polar	33892256
Alexidine,1TBDMS,isomer #1	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C	3485.9	Standard non polar	33892256
Alexidine,1TBDMS,isomer #1	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C	8185.1	Standard polar	33892256
Alexidine,1TBDMS,isomer #2	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(NC(N)=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C	4512.2	Semi standard non polar	33892256
Alexidine,1TBDMS,isomer #2	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(NC(N)=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C	3480.7	Standard non polar	33892256
Alexidine,1TBDMS,isomer #2	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(NC(N)=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C	8186.5	Standard polar	33892256
Alexidine,1TBDMS,isomer #3	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C(C)(C)C	4337.7	Semi standard non polar	33892256
Alexidine,1TBDMS,isomer #3	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C(C)(C)C	3508.3	Standard non polar	33892256
Alexidine,1TBDMS,isomer #3	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C(C)(C)C	8187.3	Standard polar	33892256
Alexidine,2TBDMS,isomer #1	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4633.6	Semi standard non polar	33892256
Alexidine,2TBDMS,isomer #1	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3543.0	Standard non polar	33892256
Alexidine,2TBDMS,isomer #1	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	7853.0	Standard polar	33892256
Alexidine,2TBDMS,isomer #10	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(NC(N)=NCC(CC)CCCC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4496.9	Semi standard non polar	33892256
Alexidine,2TBDMS,isomer #10	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(NC(N)=NCC(CC)CCCC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3641.2	Standard non polar	33892256
Alexidine,2TBDMS,isomer #10	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(NC(N)=NCC(CC)CCCC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	8034.3	Standard polar	33892256
Alexidine,2TBDMS,isomer #11	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(N)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4363.8	Semi standard non polar	33892256
Alexidine,2TBDMS,isomer #11	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(N)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3606.1	Standard non polar	33892256
Alexidine,2TBDMS,isomer #11	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(N)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	7981.8	Standard polar	33892256
Alexidine,2TBDMS,isomer #2	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4648.8	Semi standard non polar	33892256
Alexidine,2TBDMS,isomer #2	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3541.4	Standard non polar	33892256
Alexidine,2TBDMS,isomer #2	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	7856.2	Standard polar	33892256
Alexidine,2TBDMS,isomer #3	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4614.5	Semi standard non polar	33892256
Alexidine,2TBDMS,isomer #3	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3555.1	Standard non polar	33892256
Alexidine,2TBDMS,isomer #3	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	7867.9	Standard polar	33892256
Alexidine,2TBDMS,isomer #4	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4496.0	Semi standard non polar	33892256
Alexidine,2TBDMS,isomer #4	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3574.0	Standard non polar	33892256
Alexidine,2TBDMS,isomer #4	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	7888.6	Standard polar	33892256
Alexidine,2TBDMS,isomer #5	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4433.0	Semi standard non polar	33892256
Alexidine,2TBDMS,isomer #5	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3593.1	Standard non polar	33892256
Alexidine,2TBDMS,isomer #5	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	7922.8	Standard polar	33892256
Alexidine,2TBDMS,isomer #6	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4491.3	Semi standard non polar	33892256
Alexidine,2TBDMS,isomer #6	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3641.3	Standard non polar	33892256
Alexidine,2TBDMS,isomer #6	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	8035.2	Standard polar	33892256
Alexidine,2TBDMS,isomer #7	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(NC(N)=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4663.6	Semi standard non polar	33892256
Alexidine,2TBDMS,isomer #7	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(NC(N)=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3539.6	Standard non polar	33892256
Alexidine,2TBDMS,isomer #7	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(NC(N)=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	7859.4	Standard polar	33892256
Alexidine,2TBDMS,isomer #8	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4500.7	Semi standard non polar	33892256
Alexidine,2TBDMS,isomer #8	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3568.7	Standard non polar	33892256
Alexidine,2TBDMS,isomer #8	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	7890.8	Standard polar	33892256
Alexidine,2TBDMS,isomer #9	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N[Si](C)(C)C(C)(C)C)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C(C)(C)C	4452.1	Semi standard non polar	33892256
Alexidine,2TBDMS,isomer #9	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N[Si](C)(C)C(C)(C)C)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C(C)(C)C	3591.9	Standard non polar	33892256
Alexidine,2TBDMS,isomer #9	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N[Si](C)(C)C(C)(C)C)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C(C)(C)C	7923.6	Standard polar	33892256
Alexidine,3TBDMS,isomer #1	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4820.6	Semi standard non polar	33892256
Alexidine,3TBDMS,isomer #1	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3552.9	Standard non polar	33892256
Alexidine,3TBDMS,isomer #1	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	7398.8	Standard polar	33892256
Alexidine,3TBDMS,isomer #10	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N[Si](C)(C)C(C)(C)C)N(C(=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4614.8	Semi standard non polar	33892256
Alexidine,3TBDMS,isomer #10	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N[Si](C)(C)C(C)(C)C)N(C(=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3663.7	Standard non polar	33892256
Alexidine,3TBDMS,isomer #10	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N[Si](C)(C)C(C)(C)C)N(C(=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	7534.3	Standard polar	33892256
Alexidine,3TBDMS,isomer #11	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4685.8	Semi standard non polar	33892256
Alexidine,3TBDMS,isomer #11	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3670.9	Standard non polar	33892256
Alexidine,3TBDMS,isomer #11	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	7641.5	Standard polar	33892256
Alexidine,3TBDMS,isomer #12	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4679.7	Semi standard non polar	33892256
Alexidine,3TBDMS,isomer #12	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3674.5	Standard non polar	33892256
Alexidine,3TBDMS,isomer #12	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(NC(=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	7638.3	Standard polar	33892256
Alexidine,3TBDMS,isomer #13	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4514.8	Semi standard non polar	33892256
Alexidine,3TBDMS,isomer #13	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3691.8	Standard non polar	33892256
Alexidine,3TBDMS,isomer #13	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	7690.4	Standard polar	33892256
Alexidine,3TBDMS,isomer #14	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4593.8	Semi standard non polar	33892256
Alexidine,3TBDMS,isomer #14	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3713.8	Standard non polar	33892256
Alexidine,3TBDMS,isomer #14	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	7788.4	Standard polar	33892256
Alexidine,3TBDMS,isomer #15	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4552.5	Semi standard non polar	33892256
Alexidine,3TBDMS,isomer #15	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3748.4	Standard non polar	33892256
Alexidine,3TBDMS,isomer #15	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	7817.2	Standard polar	33892256
Alexidine,3TBDMS,isomer #16	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N[Si](C)(C)C(C)(C)C)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4653.3	Semi standard non polar	33892256
Alexidine,3TBDMS,isomer #16	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N[Si](C)(C)C(C)(C)C)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3626.4	Standard non polar	33892256
Alexidine,3TBDMS,isomer #16	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N[Si](C)(C)C(C)(C)C)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	7524.7	Standard polar	33892256
Alexidine,3TBDMS,isomer #17	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(NC(N)=NCC(CC)CCCC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4707.1	Semi standard non polar	33892256
Alexidine,3TBDMS,isomer #17	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(NC(N)=NCC(CC)CCCC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3648.9	Standard non polar	33892256
Alexidine,3TBDMS,isomer #17	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(NC(N)=NCC(CC)CCCC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	7642.7	Standard polar	33892256
Alexidine,3TBDMS,isomer #18	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(N[Si](C)(C)C(C)(C)C)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4521.7	Semi standard non polar	33892256
Alexidine,3TBDMS,isomer #18	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(N[Si](C)(C)C(C)(C)C)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3689.1	Standard non polar	33892256
Alexidine,3TBDMS,isomer #18	CCCCC(CC)CN=C(N)N(C(N)=NCCCCCCN=C(N[Si](C)(C)C(C)(C)C)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	7690.8	Standard polar	33892256
Alexidine,3TBDMS,isomer #19	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4595.9	Semi standard non polar	33892256
Alexidine,3TBDMS,isomer #19	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3709.7	Standard non polar	33892256
Alexidine,3TBDMS,isomer #19	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	7787.5	Standard polar	33892256
Alexidine,3TBDMS,isomer #2	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4632.9	Semi standard non polar	33892256
Alexidine,3TBDMS,isomer #2	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3634.3	Standard non polar	33892256
Alexidine,3TBDMS,isomer #2	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	7521.4	Standard polar	33892256
Alexidine,3TBDMS,isomer #20	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N(C(N)=NCC(CC)CCCC)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4558.5	Semi standard non polar	33892256
Alexidine,3TBDMS,isomer #20	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N(C(N)=NCC(CC)CCCC)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3740.7	Standard non polar	33892256
Alexidine,3TBDMS,isomer #20	CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N(C(N)=NCC(CC)CCCC)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	7816.0	Standard polar	33892256
Alexidine,3TBDMS,isomer #3	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4700.6	Semi standard non polar	33892256
Alexidine,3TBDMS,isomer #3	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3654.4	Standard non polar	33892256
Alexidine,3TBDMS,isomer #3	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	7640.6	Standard polar	33892256
Alexidine,3TBDMS,isomer #4	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(NC(=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4831.3	Semi standard non polar	33892256
Alexidine,3TBDMS,isomer #4	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(NC(=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3549.3	Standard non polar	33892256
Alexidine,3TBDMS,isomer #4	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(NC(=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	7403.4	Standard polar	33892256
Alexidine,3TBDMS,isomer #5	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N[Si](C)(C)C(C)(C)C)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4648.6	Semi standard non polar	33892256
Alexidine,3TBDMS,isomer #5	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N[Si](C)(C)C(C)(C)C)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3631.8	Standard non polar	33892256
Alexidine,3TBDMS,isomer #5	CCCCC(CC)CN=C(NC(N)=NCCCCCCN=C(N[Si](C)(C)C(C)(C)C)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	7521.9	Standard polar	33892256
Alexidine,3TBDMS,isomer #6	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4637.5	Semi standard non polar	33892256
Alexidine,3TBDMS,isomer #6	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3629.0	Standard non polar	33892256
Alexidine,3TBDMS,isomer #6	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)N(C(=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	7524.2	Standard polar	33892256
Alexidine,3TBDMS,isomer #7	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4707.6	Semi standard non polar	33892256
Alexidine,3TBDMS,isomer #7	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3650.3	Standard non polar	33892256
Alexidine,3TBDMS,isomer #7	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	7643.3	Standard polar	33892256
Alexidine,3TBDMS,isomer #8	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4700.7	Semi standard non polar	33892256
Alexidine,3TBDMS,isomer #8	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3653.0	Standard non polar	33892256
Alexidine,3TBDMS,isomer #8	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	7640.0	Standard polar	33892256
Alexidine,3TBDMS,isomer #9	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(N)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4642.1	Semi standard non polar	33892256
Alexidine,3TBDMS,isomer #9	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(N)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3609.8	Standard non polar	33892256
Alexidine,3TBDMS,isomer #9	CCCCC(CC)CN=C(NC(=NCCCCCCN=C(N)N(C(N)=NCC(CC)CCCC)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	7505.0	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alexidine 10V, Positive-QTOF	splash10-0a4i-0000090000-e205eb3ef0b00f546c70	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alexidine 20V, Positive-QTOF	splash10-0a4i-0009570000-3890c2e1ae4f24b035f6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alexidine 40V, Positive-QTOF	splash10-0a4i-8419200000-fb45a20c463586485ed4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alexidine 10V, Negative-QTOF	splash10-0a4i-0003090000-1353d8e06d30d245bf2c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alexidine 20V, Negative-QTOF	splash10-053s-3679000000-e74b303027bc9495f2a6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alexidine 40V, Negative-QTOF	splash10-003r-2439000000-606b06f3c6a35a37d5e1	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2006

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Alexidine

METLIN ID

Not Available

PubChem Compound

2090

PDB ID

Not Available

ChEBI ID

53661

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Alexidine (HMDB0248131)

MOL for HMDB0248131 (Alexidine)

3D MOL for HMDB0248131 (Alexidine)

3D SDF for HMDB0248131 (Alexidine)

3D-SDF for HMDB0248131 (Alexidine)

PDB for HMDB0248131 (Alexidine)

3D PDB for HMDB0248131 (Alexidine)

SMILES for HMDB0248131 (Alexidine)

INCHI for HMDB0248131 (Alexidine)

Structure for HMDB0248131 (Alexidine)

3D Structure for HMDB0248131 (Alexidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra