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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:58:27 UTC

Update Date

2022-03-07 02:56:13 UTC

HMDB ID

HMDB0039492

Secondary Accession Numbers

HMDB39492

Metabolite Identification

Common Name

1,17-Diamino-4,9,13-triazaheptadecane

Description

1,17-Diamino-4,9,13-triazaheptadecane belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen. 1,17-Diamino-4,9,13-triazaheptadecane has been detected, but not quantified in, pulses. This could make 1,17-diamino-4,9,13-triazaheptadecane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,17-Diamino-4,9,13-triazaheptadecane.

Structure

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

HMDB0039492
     RDKit          3D
1,17-Diamino-4,9,13-triazaheptadecane
 54 53  0  0  0  0  0  0  0  0999 V2000
    7.9282   -0.4744   -0.3368 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5087    0.8911   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8751    1.1826   -1.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6706    0.2937   -2.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460    0.4358   -0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974   -0.4239   -1.2847 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462   -0.4892   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702   -1.2696   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823   -1.1749    1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633    0.2103    1.4268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296    0.6495    0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322    0.1651    1.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1300    0.5098    1.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331   -0.1890    0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0169    0.1956    0.0488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9166   -0.2472    1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3444    0.0356    0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4894   -0.8209   -0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4716   -0.4043   -1.5871 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8945   -0.9867   -1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4764   -1.0000    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069    1.1408    0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4108    1.5360   -0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6530    2.2584   -1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6188    0.9093   -2.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2236    0.6489   -2.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0446   -0.7287   -2.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845    0.1831    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651    1.4868   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9145   -1.3846   -1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1798   -0.8797    0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688    0.5756    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040   -2.3186   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189   -0.8108   -0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037   -1.6598    1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498   -1.7479    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323    0.4270    2.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802    1.7453    0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9424    0.1936   -0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034   -0.9228    2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847    0.7065    2.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653    1.6137    1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377    0.3086    2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0561   -0.0059   -0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806   -1.2825    0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0922    1.2153   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8910   -1.3431    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7605    0.3023    2.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3462    1.1075    0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0938   -0.1692    1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2972   -1.8729   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5110   -0.8038   -1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7963   -1.1842   -1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9366   -0.1352   -2.4855 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
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 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
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 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
M  END


  Mrv0541 05061311112D          

 19 18  0  0  0  0            999 V2000
    5.7671   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0526   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4815   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3381   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1960   -3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6645   -3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237   -2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658   -2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  7  1  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17 10  1  0  0  0  0
 17 12  1  0  0  0  0
 18  9  1  0  0  0  0
 18 13  1  0  0  0  0
 19 11  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039492

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCCCNCCCNCCCCNCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C14H35N5/c15-7-1-2-9-18-13-6-14-19-11-4-3-10-17-12-5-8-16/h17-19H,1-16H2

> <INCHI_KEY>
WLHDGVSIMKQJQP-UHFFFAOYSA-N

> <FORMULA>
C14H35N5

> <MOLECULAR_WEIGHT>
273.4612

> <EXACT_MASS>
273.289246145

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.356568721445896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-aminobutyl)[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]amine

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
-1.2410886210000003

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA_STRONGEST_BASIC>
11.243030686937471

> <JCHEM_POLAR_SURFACE_AREA>
88.13

> <JCHEM_REFRACTIVITY>
84.79260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-aminobutyl)[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]amine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039492
     RDKit          3D
1,17-Diamino-4,9,13-triazaheptadecane
 54 53  0  0  0  0  0  0  0  0999 V2000
    7.9282   -0.4744   -0.3368 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5087    0.8911   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8751    1.1826   -1.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6706    0.2937   -2.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460    0.4358   -0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974   -0.4239   -1.2847 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462   -0.4892   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702   -1.2696   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823   -1.1749    1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633    0.2103    1.4268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296    0.6495    0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322    0.1651    1.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1300    0.5098    1.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331   -0.1890    0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0169    0.1956    0.0488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9166   -0.2472    1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3444    0.0356    0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4894   -0.8209   -0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4716   -0.4043   -1.5871 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8945   -0.9867   -1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4764   -1.0000    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069    1.1408    0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4108    1.5360   -0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6530    2.2584   -1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6188    0.9093   -2.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2236    0.6489   -2.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0446   -0.7287   -2.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845    0.1831    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651    1.4868   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9145   -1.3846   -1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1798   -0.8797    0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688    0.5756    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040   -2.3186   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189   -0.8108   -0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037   -1.6598    1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498   -1.7479    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323    0.4270    2.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9424    0.1936   -0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034   -0.9228    2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847    0.7065    2.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653    1.6137    1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377    0.3086    2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0561   -0.0059   -0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806   -1.2825    0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0922    1.2153   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8910   -1.3431    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7605    0.3023    2.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3462    1.1075    0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0938   -0.1692    1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2972   -1.8729   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5110   -0.8038   -1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7963   -1.1842   -1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9366   -0.1352   -2.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  1 20  1  0
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 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.765  -6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.432  -5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.572  -6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.238  -5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.906  -6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.097  -5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.099  -5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.240  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.098  -6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.905  -5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.096  -6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.573  -5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.431  -6.105   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.763  -6.105   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      13.433  -6.105   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0     -10.574  -6.105   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      -5.239  -6.105   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       6.764  -5.335   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       1.429  -5.335   0.000  0.00  0.00           N+0
CONECT    1    2    7                                                       
CONECT    2    1    9                                                       
CONECT    3    4   10                                                       
CONECT    4    3   11                                                       
CONECT    5    8   12                                                       
CONECT    6   13   14                                                       
CONECT    7    1   15                                                       
CONECT    8    5   16                                                       
CONECT    9    2   18                                                       
CONECT   10    3   17                                                       
CONECT   11    4   19                                                       
CONECT   12    5   17                                                       
CONECT   13    6   18                                                       
CONECT   14    6   19                                                       
CONECT   15    7                                                            
CONECT   16    8                                                            
CONECT   17   10   12                                                       
CONECT   18    9   13                                                       
CONECT   19   11   14                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0039492
HETATM    1  N1  UNL     1       7.928  -0.474  -0.337  1.00  0.00           N  
HETATM    2  C1  UNL     1       7.509   0.891  -0.428  1.00  0.00           C  
HETATM    3  C2  UNL     1       6.875   1.183  -1.774  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.671   0.294  -2.047  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.646   0.436  -0.975  1.00  0.00           C  
HETATM    6  N2  UNL     1       3.497  -0.424  -1.285  1.00  0.00           N  
HETATM    7  C5  UNL     1       2.646  -0.489  -0.146  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.370  -1.270  -0.296  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.782  -1.175   1.153  1.00  0.00           C  
HETATM   10  N3  UNL     1       0.563   0.210   1.427  1.00  0.00           N  
HETATM   11  C8  UNL     1      -0.730   0.649   0.885  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.732   0.165   1.909  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.130   0.510   1.542  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.633  -0.189   0.315  1.00  0.00           C  
HETATM   15  N4  UNL     1      -5.017   0.196   0.049  1.00  0.00           N  
HETATM   16  C12 UNL     1      -5.917  -0.247   1.092  1.00  0.00           C  
HETATM   17  C13 UNL     1      -7.344   0.036   0.587  1.00  0.00           C  
HETATM   18  C14 UNL     1      -7.489  -0.821  -0.676  1.00  0.00           C  
HETATM   19  N5  UNL     1      -6.472  -0.404  -1.587  1.00  0.00           N  
HETATM   20  H1  UNL     1       7.895  -0.987  -1.236  1.00  0.00           H  
HETATM   21  H2  UNL     1       7.476  -1.000   0.448  1.00  0.00           H  
HETATM   22  H3  UNL     1       6.807   1.141   0.400  1.00  0.00           H  
HETATM   23  H4  UNL     1       8.411   1.536  -0.333  1.00  0.00           H  
HETATM   24  H5  UNL     1       6.653   2.258  -1.887  1.00  0.00           H  
HETATM   25  H6  UNL     1       7.619   0.909  -2.547  1.00  0.00           H  
HETATM   26  H7  UNL     1       5.224   0.649  -2.990  1.00  0.00           H  
HETATM   27  H8  UNL     1       6.045  -0.729  -2.115  1.00  0.00           H  
HETATM   28  H9  UNL     1       5.084   0.183   0.001  1.00  0.00           H  
HETATM   29  H10 UNL     1       4.265   1.487  -0.879  1.00  0.00           H  
HETATM   30  H11 UNL     1       3.914  -1.385  -1.437  1.00  0.00           H  
HETATM   31  H12 UNL     1       3.180  -0.880   0.760  1.00  0.00           H  
HETATM   32  H13 UNL     1       2.369   0.576   0.115  1.00  0.00           H  
HETATM   33  H14 UNL     1       1.504  -2.319  -0.587  1.00  0.00           H  
HETATM   34  H15 UNL     1       0.619  -0.811  -0.946  1.00  0.00           H  
HETATM   35  H16 UNL     1       1.504  -1.660   1.795  1.00  0.00           H  
HETATM   36  H17 UNL     1      -0.150  -1.748   1.122  1.00  0.00           H  
HETATM   37  H18 UNL     1       0.632   0.427   2.455  1.00  0.00           H  
HETATM   38  H19 UNL     1      -0.680   1.745   0.812  1.00  0.00           H  
HETATM   39  H20 UNL     1      -0.942   0.194  -0.084  1.00  0.00           H  
HETATM   40  H21 UNL     1      -1.603  -0.923   2.059  1.00  0.00           H  
HETATM   41  H22 UNL     1      -1.485   0.707   2.864  1.00  0.00           H  
HETATM   42  H23 UNL     1      -3.165   1.614   1.290  1.00  0.00           H  
HETATM   43  H24 UNL     1      -3.838   0.309   2.384  1.00  0.00           H  
HETATM   44  H25 UNL     1      -3.056  -0.006  -0.588  1.00  0.00           H  
HETATM   45  H26 UNL     1      -3.581  -1.282   0.519  1.00  0.00           H  
HETATM   46  H27 UNL     1      -5.092   1.215  -0.054  1.00  0.00           H  
HETATM   47  H28 UNL     1      -5.891  -1.343   1.261  1.00  0.00           H  
HETATM   48  H29 UNL     1      -5.760   0.302   2.054  1.00  0.00           H  
HETATM   49  H30 UNL     1      -7.346   1.107   0.280  1.00  0.00           H  
HETATM   50  H31 UNL     1      -8.094  -0.169   1.341  1.00  0.00           H  
HETATM   51  H32 UNL     1      -7.297  -1.873  -0.310  1.00  0.00           H  
HETATM   52  H33 UNL     1      -8.511  -0.804  -1.055  1.00  0.00           H  
HETATM   53  H34 UNL     1      -5.796  -1.184  -1.835  1.00  0.00           H  
HETATM   54  H35 UNL     1      -6.937  -0.135  -2.485  1.00  0.00           H  
CONECT    1    2   20   21
CONECT    2    3   22   23
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7   30
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   35   36
CONECT   10   11   37
CONECT   11   12   38   39
CONECT   12   13   40   41
CONECT   13   14   42   43
CONECT   14   15   44   45
CONECT   15   16   46
CONECT   16   17   47   48
CONECT   17   18   49   50
CONECT   18   19   51   52
CONECT   19   53   54
END

HMDB0039492
     RDKit          3D
1,17-Diamino-4,9,13-triazaheptadecane
 54 53  0  0  0  0  0  0  0  0999 V2000
    7.9282   -0.4744   -0.3368 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5087    0.8911   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8751    1.1826   -1.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6706    0.2937   -2.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460    0.4358   -0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974   -0.4239   -1.2847 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462   -0.4892   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702   -1.2696   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823   -1.1749    1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633    0.2103    1.4268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296    0.6495    0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322    0.1651    1.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1300    0.5098    1.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331   -0.1890    0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0169    0.1956    0.0488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9166   -0.2472    1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3444    0.0356    0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4894   -0.8209   -0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4716   -0.4043   -1.5871 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8945   -0.9867   -1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4764   -1.0000    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069    1.1408    0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4108    1.5360   -0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6530    2.2584   -1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6188    0.9093   -2.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2236    0.6489   -2.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0446   -0.7287   -2.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845    0.1831    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651    1.4868   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9145   -1.3846   -1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1798   -0.8797    0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688    0.5756    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040   -2.3186   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189   -0.8108   -0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037   -1.6598    1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498   -1.7479    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323    0.4270    2.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802    1.7453    0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9424    0.1936   -0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034   -0.9228    2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847    0.7065    2.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653    1.6137    1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377    0.3086    2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0561   -0.0059   -0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806   -1.2825    0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0922    1.2153   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8910   -1.3431    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7605    0.3023    2.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3462    1.1075    0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0938   -0.1692    1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2972   -1.8729   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5110   -0.8038   -1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7963   -1.1842   -1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9366   -0.1352   -2.4855 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N'-(3-aminopropyl)canavalmine	HMDB

Chemical Formula

C₁₄H₃₅N₅

Average Molecular Weight

273.4612

Monoisotopic Molecular Weight

273.289246145

IUPAC Name

(4-aminobutyl)[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]amine

Traditional Name

(4-aminobutyl)[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]amine

CAS Registry Number

129225-31-6

SMILES

NCCCCNCCCNCCCCNCCCN

InChI Identifier

InChI=1S/C14H35N5/c15-7-1-2-9-18-13-6-14-19-11-4-3-10-17-12-5-8-16/h17-19H,1-16H2

InChI Key

WLHDGVSIMKQJQP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylamines

Alternative Parents

Substituents

Secondary aliphatic amine
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Primary aliphatic amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039492)
Cytoplasm (HMDB: HMDB0039492)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039492)

Source

Exogenous

Food

Food (HMDB: HMDB0039492)

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Fabaceae (HMDB: HMDB0039492)

Not Available

Nutrient (HMDB: HMDB0039492)

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
Water Solubility	0.16 g/L	ALOGPS
logP	-0.02	ALOGPS
logP	-1.2	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	11.24	ChemAxon
Physiological Charge	5	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	88.13 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	84.79 m³·mol⁻¹	ChemAxon
Polarizability	36.36 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DarkChem	[M+H]+	167.524	31661259
DarkChem	[M-H]-	164.505	31661259
DeepCCS	[M+H]+	164.278	30932474
DeepCCS	[M-H]-	160.421	30932474
DeepCCS	[M-2H]-	198.136	30932474
DeepCCS	[M+Na]+	173.8	30932474
AllCCS	[M+H]+	163.9	32859911
AllCCS	[M+H-H2O]+	161.3	32859911
AllCCS	[M+NH4]+	166.3	32859911
AllCCS	[M+Na]+	167.0	32859911
AllCCS	[M-H]-	175.2	32859911
AllCCS	[M+Na-2H]-	176.1	32859911
AllCCS	[M+HCOO]-	177.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,17-Diamino-4,9,13-triazaheptadecane	NCCCCNCCCNCCCCNCCCN	3155.1	Standard polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane	NCCCCNCCCNCCCCNCCCN	2743.8	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane	NCCCCNCCCNCCCCNCCCN	2455.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,17-Diamino-4,9,13-triazaheptadecane,1TMS,isomer #1	C[Si](C)(C)NCCCCNCCCNCCCCNCCCN	2788.9	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,1TMS,isomer #1	C[Si](C)(C)NCCCCNCCCNCCCCNCCCN	2716.1	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,1TMS,isomer #2	C[Si](C)(C)NCCCNCCCCNCCCNCCCCN	2781.6	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,1TMS,isomer #2	C[Si](C)(C)NCCCNCCCCNCCCNCCCCN	2716.2	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,1TMS,isomer #3	C[Si](C)(C)N(CCCCN)CCCNCCCCNCCCN	2655.8	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,1TMS,isomer #3	C[Si](C)(C)N(CCCCN)CCCNCCCCNCCCN	2590.5	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,1TMS,isomer #4	C[Si](C)(C)N(CCCCNCCCN)CCCNCCCCN	2652.8	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,1TMS,isomer #4	C[Si](C)(C)N(CCCCNCCCN)CCCNCCCCN	2586.7	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,1TMS,isomer #5	C[Si](C)(C)N(CCCN)CCCCNCCCNCCCCN	2656.4	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,1TMS,isomer #5	C[Si](C)(C)N(CCCN)CCCCNCCCNCCCCN	2588.8	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TMS,isomer #1	C[Si](C)(C)NCCCCNCCCNCCCCNCCCN[Si](C)(C)C	2967.6	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TMS,isomer #1	C[Si](C)(C)NCCCCNCCCNCCCCNCCCN[Si](C)(C)C	3054.8	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TMS,isomer #10	C[Si](C)(C)N(CCCCN)CCCN(CCCCNCCCN)[Si](C)(C)C	2706.3	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TMS,isomer #10	C[Si](C)(C)N(CCCCN)CCCN(CCCCNCCCN)[Si](C)(C)C	2757.0	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TMS,isomer #11	C[Si](C)(C)N(CCCN)CCCCNCCCN(CCCCN)[Si](C)(C)C	2644.9	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TMS,isomer #11	C[Si](C)(C)N(CCCN)CCCCNCCCN(CCCCN)[Si](C)(C)C	2761.5	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TMS,isomer #12	C[Si](C)(C)N(CCCN)CCCCN(CCCNCCCCN)[Si](C)(C)C	2661.8	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TMS,isomer #12	C[Si](C)(C)N(CCCN)CCCCN(CCCNCCCCN)[Si](C)(C)C	2748.4	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TMS,isomer #2	C[Si](C)(C)N(CCCCNCCCNCCCCNCCCN)[Si](C)(C)C	2991.7	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TMS,isomer #2	C[Si](C)(C)N(CCCCNCCCNCCCCNCCCN)[Si](C)(C)C	2947.4	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TMS,isomer #3	C[Si](C)(C)NCCCCN(CCCNCCCCNCCCN)[Si](C)(C)C	2807.5	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TMS,isomer #3	C[Si](C)(C)NCCCCN(CCCNCCCCNCCCN)[Si](C)(C)C	2865.8	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TMS,isomer #4	C[Si](C)(C)NCCCCNCCCN(CCCCNCCCN)[Si](C)(C)C	2802.9	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TMS,isomer #4	C[Si](C)(C)NCCCCNCCCN(CCCCNCCCN)[Si](C)(C)C	2866.8	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TMS,isomer #5	C[Si](C)(C)NCCCCNCCCNCCCCN(CCCN)[Si](C)(C)C	2804.1	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TMS,isomer #5	C[Si](C)(C)NCCCCNCCCNCCCCN(CCCN)[Si](C)(C)C	2869.8	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TMS,isomer #6	C[Si](C)(C)N(CCCNCCCCNCCCNCCCCN)[Si](C)(C)C	2978.3	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TMS,isomer #6	C[Si](C)(C)N(CCCNCCCCNCCCNCCCCN)[Si](C)(C)C	2944.1	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TMS,isomer #7	C[Si](C)(C)NCCCN(CCCCNCCCNCCCCN)[Si](C)(C)C	2828.0	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TMS,isomer #7	C[Si](C)(C)NCCCN(CCCCNCCCNCCCCN)[Si](C)(C)C	2864.3	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TMS,isomer #8	C[Si](C)(C)NCCCNCCCCN(CCCNCCCCN)[Si](C)(C)C	2797.4	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TMS,isomer #8	C[Si](C)(C)NCCCNCCCCN(CCCNCCCCN)[Si](C)(C)C	2866.2	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TMS,isomer #9	C[Si](C)(C)NCCCNCCCCNCCCN(CCCCN)[Si](C)(C)C	2799.8	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TMS,isomer #9	C[Si](C)(C)NCCCNCCCCNCCCN(CCCCN)[Si](C)(C)C	2870.3	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TMS,isomer #1	C[Si](C)(C)NCCCNCCCCNCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C	3112.9	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TMS,isomer #1	C[Si](C)(C)NCCCNCCCCNCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C	3250.7	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TMS,isomer #10	C[Si](C)(C)NCCCCN(CCCNCCCCN(CCCN)[Si](C)(C)C)[Si](C)(C)C	2775.2	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TMS,isomer #10	C[Si](C)(C)NCCCCN(CCCNCCCCN(CCCN)[Si](C)(C)C)[Si](C)(C)C	3000.4	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TMS,isomer #11	C[Si](C)(C)NCCCCNCCCN(CCCCN(CCCN)[Si](C)(C)C)[Si](C)(C)C	2773.0	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TMS,isomer #11	C[Si](C)(C)NCCCCNCCCN(CCCCN(CCCN)[Si](C)(C)C)[Si](C)(C)C	2995.9	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TMS,isomer #12	C[Si](C)(C)N(CCCCNCCCNCCCCN)CCCN([Si](C)(C)C)[Si](C)(C)C	3005.5	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TMS,isomer #12	C[Si](C)(C)N(CCCCNCCCNCCCCN)CCCN([Si](C)(C)C)[Si](C)(C)C	3062.4	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TMS,isomer #13	C[Si](C)(C)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCNCCCCN	2957.3	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TMS,isomer #13	C[Si](C)(C)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCNCCCCN	3060.4	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TMS,isomer #14	C[Si](C)(C)N(CCCCN)CCCNCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C	2959.0	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TMS,isomer #14	C[Si](C)(C)N(CCCCN)CCCNCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C	3061.7	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TMS,isomer #15	C[Si](C)(C)NCCCN(CCCCN(CCCNCCCCN)[Si](C)(C)C)[Si](C)(C)C	2794.5	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TMS,isomer #15	C[Si](C)(C)NCCCN(CCCCN(CCCNCCCCN)[Si](C)(C)C)[Si](C)(C)C	2994.8	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TMS,isomer #16	C[Si](C)(C)NCCCN(CCCCNCCCN(CCCCN)[Si](C)(C)C)[Si](C)(C)C	2791.6	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TMS,isomer #16	C[Si](C)(C)NCCCN(CCCCNCCCN(CCCCN)[Si](C)(C)C)[Si](C)(C)C	3002.0	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TMS,isomer #17	C[Si](C)(C)NCCCNCCCCN(CCCN(CCCCN)[Si](C)(C)C)[Si](C)(C)C	2808.9	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TMS,isomer #17	C[Si](C)(C)NCCCNCCCCN(CCCN(CCCCN)[Si](C)(C)C)[Si](C)(C)C	3006.2	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TMS,isomer #18	C[Si](C)(C)N(CCCN)CCCCN(CCCN(CCCCN)[Si](C)(C)C)[Si](C)(C)C	2682.1	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TMS,isomer #18	C[Si](C)(C)N(CCCN)CCCCN(CCCN(CCCCN)[Si](C)(C)C)[Si](C)(C)C	2918.9	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TMS,isomer #2	C[Si](C)(C)NCCCCN(CCCNCCCCNCCCN[Si](C)(C)C)[Si](C)(C)C	2933.2	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TMS,isomer #2	C[Si](C)(C)NCCCCN(CCCNCCCCNCCCN[Si](C)(C)C)[Si](C)(C)C	3167.2	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TMS,isomer #3	C[Si](C)(C)NCCCCNCCCN(CCCCNCCCN[Si](C)(C)C)[Si](C)(C)C	2926.4	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TMS,isomer #3	C[Si](C)(C)NCCCCNCCCN(CCCCNCCCN[Si](C)(C)C)[Si](C)(C)C	3166.2	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TMS,isomer #4	C[Si](C)(C)NCCCCNCCCNCCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C	2946.4	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TMS,isomer #4	C[Si](C)(C)NCCCCNCCCNCCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C	3167.8	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TMS,isomer #5	C[Si](C)(C)NCCCCNCCCNCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C	3099.3	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TMS,isomer #5	C[Si](C)(C)NCCCCNCCCNCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C	3246.5	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TMS,isomer #6	C[Si](C)(C)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)CCCNCCCCNCCCN	2979.4	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TMS,isomer #6	C[Si](C)(C)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)CCCNCCCCNCCCN	3054.4	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TMS,isomer #7	C[Si](C)(C)N(CCCCNCCCN)CCCNCCCCN([Si](C)(C)C)[Si](C)(C)C	2969.3	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TMS,isomer #7	C[Si](C)(C)N(CCCCNCCCN)CCCNCCCCN([Si](C)(C)C)[Si](C)(C)C	3060.8	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TMS,isomer #8	C[Si](C)(C)N(CCCN)CCCCNCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C	2970.3	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TMS,isomer #8	C[Si](C)(C)N(CCCN)CCCCNCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C	3061.5	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TMS,isomer #9	C[Si](C)(C)NCCCCN(CCCN(CCCCNCCCN)[Si](C)(C)C)[Si](C)(C)C	2814.0	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TMS,isomer #9	C[Si](C)(C)NCCCCN(CCCN(CCCCNCCCN)[Si](C)(C)C)[Si](C)(C)C	3002.0	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TMS,isomer #1	C[Si](C)(C)N(CCCCNCCCNCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3251.2	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TMS,isomer #1	C[Si](C)(C)N(CCCCNCCCNCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3353.4	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TMS,isomer #10	C[Si](C)(C)NCCCCNCCCNCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3108.6	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TMS,isomer #10	C[Si](C)(C)NCCCCNCCCNCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3272.7	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TMS,isomer #11	C[Si](C)(C)N(CCCCNCCCN)CCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2993.8	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TMS,isomer #11	C[Si](C)(C)N(CCCCNCCCN)CCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3150.7	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TMS,isomer #12	C[Si](C)(C)N(CCCN)CCCCNCCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2971.7	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TMS,isomer #12	C[Si](C)(C)N(CCCN)CCCCNCCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3147.8	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TMS,isomer #13	C[Si](C)(C)N(CCCN)CCCCN(CCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2971.6	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TMS,isomer #13	C[Si](C)(C)N(CCCN)CCCCN(CCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3148.2	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TMS,isomer #14	C[Si](C)(C)NCCCCN(CCCN(CCCCN(CCCN)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2833.3	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TMS,isomer #14	C[Si](C)(C)NCCCCN(CCCN(CCCCN(CCCN)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3083.6	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TMS,isomer #15	C[Si](C)(C)N(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCCNCCCCN	2999.0	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TMS,isomer #15	C[Si](C)(C)N(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCCNCCCCN	3151.2	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TMS,isomer #16	C[Si](C)(C)N(CCCCN)CCCNCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2995.9	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TMS,isomer #16	C[Si](C)(C)N(CCCCN)CCCNCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3156.0	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TMS,isomer #17	C[Si](C)(C)N(CCCCN)CCCN(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2989.4	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TMS,isomer #17	C[Si](C)(C)N(CCCCN)CCCN(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3155.1	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TMS,isomer #18	C[Si](C)(C)NCCCN(CCCCN(CCCN(CCCCN)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2842.5	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TMS,isomer #18	C[Si](C)(C)NCCCN(CCCCN(CCCN(CCCCN)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3085.4	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TMS,isomer #2	C[Si](C)(C)NCCCN(CCCCNCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3096.0	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TMS,isomer #2	C[Si](C)(C)NCCCN(CCCCNCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3268.5	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TMS,isomer #3	C[Si](C)(C)NCCCNCCCCN(CCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3083.5	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TMS,isomer #3	C[Si](C)(C)NCCCNCCCCN(CCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3267.7	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TMS,isomer #4	C[Si](C)(C)NCCCNCCCCNCCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3098.5	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TMS,isomer #4	C[Si](C)(C)NCCCNCCCCNCCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3267.2	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TMS,isomer #5	C[Si](C)(C)NCCCCN(CCCN(CCCCNCCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2958.3	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TMS,isomer #5	C[Si](C)(C)NCCCCN(CCCN(CCCCNCCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3190.3	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TMS,isomer #6	C[Si](C)(C)NCCCCN(CCCNCCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2943.5	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TMS,isomer #6	C[Si](C)(C)NCCCCN(CCCNCCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3186.0	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TMS,isomer #7	C[Si](C)(C)NCCCCN(CCCNCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3084.8	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TMS,isomer #7	C[Si](C)(C)NCCCCN(CCCNCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3267.3	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TMS,isomer #8	C[Si](C)(C)NCCCCNCCCN(CCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2949.0	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TMS,isomer #8	C[Si](C)(C)NCCCCNCCCN(CCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3184.1	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TMS,isomer #9	C[Si](C)(C)NCCCCNCCCN(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3077.5	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TMS,isomer #9	C[Si](C)(C)NCCCCNCCCN(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3266.8	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TMS,isomer #1	C[Si](C)(C)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)CCCNCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C	3272.3	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TMS,isomer #1	C[Si](C)(C)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)CCCNCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C	3313.6	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TMS,isomer #10	C[Si](C)(C)NCCCCNCCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3140.0	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TMS,isomer #10	C[Si](C)(C)NCCCCNCCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3255.6	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TMS,isomer #11	C[Si](C)(C)N(CCCN)CCCCN(CCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3055.1	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TMS,isomer #11	C[Si](C)(C)N(CCCN)CCCCN(CCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3184.4	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TMS,isomer #12	C[Si](C)(C)N(CCCCN)CCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3070.2	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TMS,isomer #12	C[Si](C)(C)N(CCCCN)CCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3194.1	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TMS,isomer #2	C[Si](C)(C)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCNCCCCN([Si](C)(C)C)[Si](C)(C)C	3254.9	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TMS,isomer #2	C[Si](C)(C)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCNCCCCN([Si](C)(C)C)[Si](C)(C)C	3316.3	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TMS,isomer #3	C[Si](C)(C)N(CCCCNCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C	3270.6	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TMS,isomer #3	C[Si](C)(C)N(CCCCNCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C	3323.0	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TMS,isomer #4	C[Si](C)(C)NCCCN(CCCCN(CCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3130.7	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TMS,isomer #4	C[Si](C)(C)NCCCN(CCCCN(CCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3246.5	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TMS,isomer #5	C[Si](C)(C)NCCCN(CCCCNCCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3128.2	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TMS,isomer #5	C[Si](C)(C)NCCCN(CCCCNCCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3247.1	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TMS,isomer #6	C[Si](C)(C)NCCCNCCCCN(CCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3137.0	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TMS,isomer #6	C[Si](C)(C)NCCCNCCCCN(CCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3254.6	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TMS,isomer #7	C[Si](C)(C)NCCCCN(CCCN(CCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2985.0	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TMS,isomer #7	C[Si](C)(C)NCCCCN(CCCN(CCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3183.3	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TMS,isomer #8	C[Si](C)(C)NCCCCN(CCCN(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3124.3	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TMS,isomer #8	C[Si](C)(C)NCCCCN(CCCN(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3255.0	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TMS,isomer #9	C[Si](C)(C)NCCCCN(CCCNCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3128.3	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TMS,isomer #9	C[Si](C)(C)NCCCCN(CCCNCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3257.0	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,6TMS,isomer #1	C[Si](C)(C)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3336.7	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,6TMS,isomer #1	C[Si](C)(C)N(CCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3289.9	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,6TMS,isomer #2	C[Si](C)(C)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)CCCNCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3340.6	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,6TMS,isomer #2	C[Si](C)(C)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)CCCNCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3292.6	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,6TMS,isomer #3	C[Si](C)(C)N(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCCNCCCCN([Si](C)(C)C)[Si](C)(C)C	3339.8	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,6TMS,isomer #3	C[Si](C)(C)N(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCCNCCCCN([Si](C)(C)C)[Si](C)(C)C	3291.4	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,6TMS,isomer #4	C[Si](C)(C)NCCCN(CCCCN(CCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3209.6	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,6TMS,isomer #4	C[Si](C)(C)NCCCN(CCCCN(CCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3217.9	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,6TMS,isomer #5	C[Si](C)(C)NCCCCN(CCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3210.3	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,6TMS,isomer #5	C[Si](C)(C)NCCCCN(CCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3225.5	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,7TMS,isomer #1	C[Si](C)(C)N(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3468.1	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,7TMS,isomer #1	C[Si](C)(C)N(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3272.3	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCNCCCNCCCCNCCCN	3004.1	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCNCCCNCCCCNCCCN	2905.2	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCNCCCCNCCCNCCCCN	2998.1	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCNCCCCNCCCNCCCCN	2905.6	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCCCN)CCCNCCCCNCCCN	2914.8	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCCCN)CCCNCCCCNCCCN	2783.0	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCCNCCCN)CCCNCCCCN	2913.1	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCCNCCCN)CCCNCCCCN	2778.7	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCCN)CCCCNCCCNCCCCN	2916.5	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCCN)CCCCNCCCNCCCCN	2780.5	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCNCCCNCCCCNCCCN[Si](C)(C)C(C)(C)C	3407.1	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCNCCCNCCCCNCCCN[Si](C)(C)C(C)(C)C	3444.8	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CCCCN)CCCN(CCCCNCCCN)[Si](C)(C)C(C)(C)C	3259.8	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CCCCN)CCCN(CCCCNCCCN)[Si](C)(C)C(C)(C)C	3173.4	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(CCCN)CCCCNCCCN(CCCCN)[Si](C)(C)C(C)(C)C	3202.3	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(CCCN)CCCCNCCCN(CCCCN)[Si](C)(C)C(C)(C)C	3175.4	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(CCCN)CCCCN(CCCNCCCCN)[Si](C)(C)C(C)(C)C	3223.7	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(CCCN)CCCCN(CCCNCCCCN)[Si](C)(C)C(C)(C)C	3167.5	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCCNCCCNCCCCNCCCN)[Si](C)(C)C(C)(C)C	3416.7	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCCNCCCNCCCCNCCCN)[Si](C)(C)C(C)(C)C	3284.5	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCN(CCCNCCCCNCCCN)[Si](C)(C)C(C)(C)C	3318.3	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCN(CCCNCCCCNCCCN)[Si](C)(C)C(C)(C)C	3269.7	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCCNCCCN(CCCCNCCCN)[Si](C)(C)C(C)(C)C	3313.7	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCCNCCCN(CCCCNCCCN)[Si](C)(C)C(C)(C)C	3271.2	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCNCCCNCCCCN(CCCN)[Si](C)(C)C(C)(C)C	3308.3	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCNCCCNCCCCN(CCCN)[Si](C)(C)C(C)(C)C	3274.1	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCCNCCCCNCCCNCCCCN)[Si](C)(C)C(C)(C)C	3397.8	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCCNCCCCNCCCNCCCCN)[Si](C)(C)C(C)(C)C	3283.6	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCN(CCCCNCCCNCCCCN)[Si](C)(C)C(C)(C)C	3337.1	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCN(CCCCNCCCNCCCCN)[Si](C)(C)C(C)(C)C	3272.8	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCNCCCCN(CCCNCCCCN)[Si](C)(C)C(C)(C)C	3313.9	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCNCCCCN(CCCNCCCCN)[Si](C)(C)C(C)(C)C	3275.0	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NCCCNCCCCNCCCN(CCCCN)[Si](C)(C)C(C)(C)C	3307.0	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NCCCNCCCCNCCCN(CCCCN)[Si](C)(C)C(C)(C)C	3278.2	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCNCCCCNCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3781.7	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCNCCCCNCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3737.4	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCCCN(CCCNCCCCN(CCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3560.9	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCCCN(CCCNCCCCN(CCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3524.2	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NCCCCNCCCN(CCCCN(CCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3565.2	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NCCCCNCCCN(CCCCN(CCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3521.5	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(CCCCNCCCNCCCCN)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3701.7	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(CCCCNCCCNCCCCN)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3554.1	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCNCCCCN	3653.0	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCNCCCCN	3549.6	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(CCCCN)CCCNCCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3646.9	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(CCCCN)CCCNCCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3555.0	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NCCCN(CCCCN(CCCNCCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3593.5	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NCCCN(CCCCN(CCCNCCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3517.4	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NCCCN(CCCCNCCCN(CCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3576.4	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NCCCN(CCCCNCCCN(CCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3525.0	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NCCCNCCCCN(CCCN(CCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3594.4	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NCCCNCCCCN(CCCN(CCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3528.4	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(CCCN)CCCCN(CCCN(CCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3504.1	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(CCCN)CCCCN(CCCN(CCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3447.5	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCN(CCCNCCCCNCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3650.8	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCN(CCCNCCCCNCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3673.1	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCNCCCN(CCCCNCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3642.8	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCNCCCN(CCCCNCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3672.5	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCCNCCCNCCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3663.5	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCCNCCCNCCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3672.8	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCNCCCNCCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3768.5	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCNCCCNCCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3734.3	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCNCCCCNCCCN	3675.7	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCNCCCCNCCCN	3546.0	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CCCCNCCCN)CCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3663.2	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CCCCNCCCN)CCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3549.0	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CCCN)CCCCNCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3657.9	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CCCN)CCCCNCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3554.7	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NCCCCN(CCCN(CCCCNCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3605.3	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NCCCCN(CCCN(CCCCNCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3522.6	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCNCCCNCCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4084.4	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCNCCCNCCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3926.4	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCCCNCCCNCCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4036.3	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCCCNCCCNCCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3863.3	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(CCCCNCCCN)CCCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3945.1	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(CCCCNCCCN)CCCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3741.0	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(CCCN)CCCCNCCCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3905.5	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(CCCN)CCCCNCCCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3739.0	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(CCCN)CCCCN(CCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3905.1	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(CCCN)CCCCN(CCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3738.9	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NCCCCN(CCCN(CCCCN(CCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3853.6	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NCCCCN(CCCN(CCCCN(CCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3678.4	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N(CCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCNCCCCN	3939.2	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N(CCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCNCCCCN	3740.4	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(CCCCN)CCCNCCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3924.0	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(CCCCN)CCCNCCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3745.7	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(CCCCN)CCCN(CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3922.5	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(CCCCN)CCCN(CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3743.7	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NCCCN(CCCCN(CCCN(CCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3871.7	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NCCCN(CCCCN(CCCN(CCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3680.1	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCN(CCCCNCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4022.3	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCN(CCCCNCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3860.3	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCNCCCCN(CCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4004.3	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCNCCCCN(CCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3862.3	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCNCCCCNCCCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4015.7	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCNCCCCNCCCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3858.6	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCN(CCCN(CCCCNCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3927.3	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCN(CCCN(CCCCNCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3794.5	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCCN(CCCNCCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3912.5	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCCN(CCCNCCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3790.9	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCCN(CCCNCCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4000.0	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCCN(CCCNCCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3858.4	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCCNCCCN(CCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3916.1	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCCNCCCN(CCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3787.7	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NCCCCNCCCN(CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3995.2	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NCCCCNCCCN(CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3859.9	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCNCCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4324.7	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCNCCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4013.5	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCCCNCCCN(CCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4263.7	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCCCNCCCN(CCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3932.4	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(CCCN)CCCCN(CCCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4198.2	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(CCCN)CCCCN(CCCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3854.9	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(CCCCN)CCCN(CCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4217.3	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(CCCCN)CCCN(CCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3861.3	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4305.9	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4013.7	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCCCNCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4350.0	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCCCNCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4023.0	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCN(CCCCN(CCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4252.2	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCN(CCCCN(CCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3927.1	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCN(CCCCNCCCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4251.7	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCN(CCCCNCCCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3928.1	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCNCCCCN(CCCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4272.3	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCNCCCCN(CCCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3932.4	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCCN(CCCN(CCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4173.8	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCCN(CCCN(CCCCN(CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3845.7	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCCN(CCCN(CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4256.3	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCCN(CCCN(CCCCNCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3928.0	Standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NCCCCN(CCCNCCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4256.7	Semi standard non polar	33892256
1,17-Diamino-4,9,13-triazaheptadecane,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NCCCCN(CCCNCCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3932.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,17-Diamino-4,9,13-triazaheptadecane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-6920000000-ecf36ee18dbd95628005	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,17-Diamino-4,9,13-triazaheptadecane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,17-Diamino-4,9,13-triazaheptadecane 10V, Positive-QTOF	splash10-0ab9-1290000000-0c5fe0c04e5618ab5712	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,17-Diamino-4,9,13-triazaheptadecane 20V, Positive-QTOF	splash10-0c2c-7950000000-4ce7894e3cd7e600a1cc	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,17-Diamino-4,9,13-triazaheptadecane 40V, Positive-QTOF	splash10-0adi-9400000000-d3ef4775e893237e7bb8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,17-Diamino-4,9,13-triazaheptadecane 10V, Negative-QTOF	splash10-00di-0090000000-1344b75fbd5265683d2d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,17-Diamino-4,9,13-triazaheptadecane 20V, Negative-QTOF	splash10-00di-3390000000-fd6e57c888fa11f91dec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,17-Diamino-4,9,13-triazaheptadecane 40V, Negative-QTOF	splash10-00du-9410000000-732c13bb13e21f3f1f0d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,17-Diamino-4,9,13-triazaheptadecane 10V, Positive-QTOF	splash10-00di-0090000000-eaff7e45860c7aab3ce8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,17-Diamino-4,9,13-triazaheptadecane 20V, Positive-QTOF	splash10-0adi-0490000000-43dd14b14429b8667a95	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,17-Diamino-4,9,13-triazaheptadecane 40V, Positive-QTOF	splash10-05e9-9700000000-31e4feedbda693b76f08	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,17-Diamino-4,9,13-triazaheptadecane 10V, Negative-QTOF	splash10-00di-0090000000-621ac1816a60be7e6e5a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,17-Diamino-4,9,13-triazaheptadecane 20V, Negative-QTOF	splash10-00di-0090000000-068081eb078f5ea6bbc9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,17-Diamino-4,9,13-triazaheptadecane 40V, Negative-QTOF	splash10-0006-2940000000-6fb6f52f04f43e18b1af	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB019098

KNApSAcK ID

C00055022

Chemspider ID

8440808

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10265329

PDB ID

Not Available

ChEBI ID

168529

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1,17-Diamino-4,9,13-triazaheptadecane (HMDB0039492)

MOL for HMDB0039492 (1,17-Diamino-4,9,13-triazaheptadecane)

3D MOL for HMDB0039492 (1,17-Diamino-4,9,13-triazaheptadecane)

3D SDF for HMDB0039492 (1,17-Diamino-4,9,13-triazaheptadecane)

3D-SDF for HMDB0039492 (1,17-Diamino-4,9,13-triazaheptadecane)

PDB for HMDB0039492 (1,17-Diamino-4,9,13-triazaheptadecane)

3D PDB for HMDB0039492 (1,17-Diamino-4,9,13-triazaheptadecane)

SMILES for HMDB0039492 (1,17-Diamino-4,9,13-triazaheptadecane)

INCHI for HMDB0039492 (1,17-Diamino-4,9,13-triazaheptadecane)

Structure for HMDB0039492 (1,17-Diamino-4,9,13-triazaheptadecane)

3D Structure for HMDB0039492 (1,17-Diamino-4,9,13-triazaheptadecane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra