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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:58:24 UTC

Update Date

2022-03-07 02:56:13 UTC

HMDB ID

HMDB0039491

Secondary Accession Numbers

HMDB39491

Metabolite Identification

Common Name

1,18-Diamino-5,9,14-triazaoctadecane

Description

1,18-Diamino-5,9,14-triazaoctadecane 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. 1,18-Diamino-5,9,14-triazaoctadecane has been detected, but not quantified in, pulses. This could make 1,18-diamino-5,9,14-triazaoctadecane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,18-Diamino-5,9,14-triazaoctadecane.

Structure

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

HMDB0039491
     RDKit          3D
1,18-Diamino-5,9,14-triazaoctadecane
 57 56  0  0  0  0  0  0  0  0999 V2000
    5.1057    1.8462   -1.7704 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7969    2.0196   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7974    0.9460   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2721   -0.4391   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2695   -0.7361    0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0348    0.0389    0.7966 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304   -0.2882    1.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8805    0.5166    1.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615    0.2772    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706   -1.1938    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062   -1.6844    1.4095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2269   -1.2050    1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128   -1.7727    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4443   -1.2434    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2511   -1.7323   -0.6562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6454   -1.3971   -0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8483    0.0741   -0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4556    0.5927   -1.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6740    2.1094   -1.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0579    2.3798   -1.6446 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498    1.0504   -2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0671    2.7391   -2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.0860    0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2981    3.0229   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3364    1.2656    0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5845    0.9489   -1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1153   -1.1785    0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8837   -0.7064   -1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9507   -1.8116    0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276   -0.6843    1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347   -0.0059   -0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717   -0.1005    2.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204   -1.3835    1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.3424    2.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1441   -2.7336    1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8439   -1.5346    1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9107   -1.4691   -1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0032   -1.7552    0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2911   -1.9081   -1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2908    0.5957    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3448    2.4945   -2.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0577    2.5084   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6526    1.5488   -1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1649    2.7174   -0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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 20 56  1  0
 20 57  1  0
M  END


  Mrv0541 05061311112D          

 20 19  0  0  0  0            999 V2000
   15.2546   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5401   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9690   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3967   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6835   -1.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1112   -2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  8  1  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  7  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 18 12  1  0  0  0  0
 19 11  1  0  0  0  0
 19 14  1  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039491

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCCCNCCCCNCCCNCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C15H37N5/c16-8-1-3-10-18-12-5-6-13-20-15-7-14-19-11-4-2-9-17/h18-20H,1-17H2

> <INCHI_KEY>
ITSJFETYKWFREV-UHFFFAOYSA-N

> <FORMULA>
C15H37N5

> <MOLECULAR_WEIGHT>
287.4878

> <EXACT_MASS>
287.304896209

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.90807640257118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
-0.7237259499999995

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA_STRONGEST_BASIC>
11.264448545769284

> <JCHEM_POLAR_SURFACE_AREA>
88.13

> <JCHEM_REFRACTIVITY>
89.43719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.80e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039491
     RDKit          3D
1,18-Diamino-5,9,14-triazaoctadecane
 57 56  0  0  0  0  0  0  0  0999 V2000
    5.1057    1.8462   -1.7704 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7969    2.0196   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7974    0.9460   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2721   -0.4391   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2695   -0.7361    0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0348    0.0389    0.7966 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304   -0.2882    1.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8805    0.5166    1.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615    0.2772    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706   -1.1938    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062   -1.6844    1.4095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2269   -1.2050    1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128   -1.7727    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4443   -1.2434    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2511   -1.7323   -0.6562 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8483    0.0741   -0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4556    0.5927   -1.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6740    2.1094   -1.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0579    2.3798   -1.6446 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498    1.0504   -2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0671    2.7391   -2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6526    1.5488   -1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1649    2.7174   -0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  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      28.475  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.470  -4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.142  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.807  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.473  -3.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.138  -3.231   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.809  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.136  -3.231   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.808  -3.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.137  -4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.141  -3.231   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.139  -4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.805  -4.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.472  -4.001   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      31.143  -3.231   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       5.803  -4.001   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      24.474  -4.001   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      12.471  -3.231   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      17.806  -3.231   0.000  0.00  0.00           N+0
CONECT    1    3    8                                                       
CONECT    2    4    9                                                       
CONECT    3    1   10                                                       
CONECT    4    2   11                                                       
CONECT    5    6   12                                                       
CONECT    6    5   13                                                       
CONECT    7   14   15                                                       
CONECT    8    1   16                                                       
CONECT    9    2   17                                                       
CONECT   10    3   18                                                       
CONECT   11    4   19                                                       
CONECT   12    5   18                                                       
CONECT   13    6   20                                                       
CONECT   14    7   19                                                       
CONECT   15    7   20                                                       
CONECT   16    8                                                            
CONECT   17    9                                                            
CONECT   18   10   12                                                       
CONECT   19   11   14                                                       
CONECT   20   13   15                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0039491
HETATM    1  N1  UNL     1       5.106   1.846  -1.770  1.00  0.00           N  
HETATM    2  C1  UNL     1       5.797   2.020  -0.505  1.00  0.00           C  
HETATM    3  C2  UNL     1       6.797   0.946  -0.225  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.272  -0.439  -0.150  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.270  -0.736   0.897  1.00  0.00           C  
HETATM    6  N2  UNL     1       4.035   0.039   0.797  1.00  0.00           N  
HETATM    7  C5  UNL     1       3.130  -0.288   1.848  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.881   0.517   1.772  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.162   0.277   0.478  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.871  -1.194   0.338  1.00  0.00           C  
HETATM   11  N3  UNL     1       0.106  -1.684   1.409  1.00  0.00           N  
HETATM   12  C9  UNL     1      -1.227  -1.205   1.440  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.013  -1.773   0.262  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.444  -1.243   0.430  1.00  0.00           C  
HETATM   15  N4  UNL     1      -4.251  -1.732  -0.656  1.00  0.00           N  
HETATM   16  C12 UNL     1      -5.645  -1.397  -0.456  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.848   0.074  -0.553  1.00  0.00           C  
HETATM   18  C14 UNL     1      -5.456   0.593  -1.902  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.674   2.109  -1.905  1.00  0.00           C  
HETATM   20  N5  UNL     1      -7.058   2.380  -1.645  1.00  0.00           N  
HETATM   21  H1  UNL     1       5.450   1.050  -2.334  1.00  0.00           H  
HETATM   22  H2  UNL     1       5.067   2.739  -2.307  1.00  0.00           H  
HETATM   23  H3  UNL     1       5.037   2.086   0.277  1.00  0.00           H  
HETATM   24  H4  UNL     1       6.298   3.023  -0.574  1.00  0.00           H  
HETATM   25  H5  UNL     1       7.336   1.266   0.701  1.00  0.00           H  
HETATM   26  H6  UNL     1       7.585   0.949  -1.038  1.00  0.00           H  
HETATM   27  H7  UNL     1       7.115  -1.179   0.004  1.00  0.00           H  
HETATM   28  H8  UNL     1       5.884  -0.706  -1.178  1.00  0.00           H  
HETATM   29  H9  UNL     1       4.951  -1.812   0.733  1.00  0.00           H  
HETATM   30  H10 UNL     1       5.628  -0.684   1.923  1.00  0.00           H  
HETATM   31  H11 UNL     1       3.635  -0.006  -0.144  1.00  0.00           H  
HETATM   32  H12 UNL     1       3.572  -0.100   2.863  1.00  0.00           H  
HETATM   33  H13 UNL     1       2.920  -1.384   1.849  1.00  0.00           H  
HETATM   34  H14 UNL     1       1.214   0.342   2.653  1.00  0.00           H  
HETATM   35  H15 UNL     1       2.194   1.611   1.753  1.00  0.00           H  
HETATM   36  H16 UNL     1       1.803   0.576  -0.378  1.00  0.00           H  
HETATM   37  H17 UNL     1       0.228   0.891   0.399  1.00  0.00           H  
HETATM   38  H18 UNL     1       1.839  -1.736   0.196  1.00  0.00           H  
HETATM   39  H19 UNL     1       0.366  -1.316  -0.668  1.00  0.00           H  
HETATM   40  H20 UNL     1       0.144  -2.734   1.398  1.00  0.00           H  
HETATM   41  H21 UNL     1      -1.732  -1.529   2.383  1.00  0.00           H  
HETATM   42  H22 UNL     1      -1.213  -0.082   1.381  1.00  0.00           H  
HETATM   43  H23 UNL     1      -2.067  -2.873   0.331  1.00  0.00           H  
HETATM   44  H24 UNL     1      -1.619  -1.457  -0.712  1.00  0.00           H  
HETATM   45  H25 UNL     1      -3.414  -0.118   0.410  1.00  0.00           H  
HETATM   46  H26 UNL     1      -3.844  -1.535   1.410  1.00  0.00           H  
HETATM   47  H27 UNL     1      -3.911  -1.469  -1.595  1.00  0.00           H  
HETATM   48  H28 UNL     1      -6.003  -1.755   0.542  1.00  0.00           H  
HETATM   49  H29 UNL     1      -6.291  -1.908  -1.210  1.00  0.00           H  
HETATM   50  H30 UNL     1      -5.291   0.596   0.276  1.00  0.00           H  
HETATM   51  H31 UNL     1      -6.934   0.316  -0.383  1.00  0.00           H  
HETATM   52  H32 UNL     1      -6.117   0.155  -2.694  1.00  0.00           H  
HETATM   53  H33 UNL     1      -4.420   0.405  -2.188  1.00  0.00           H  
HETATM   54  H34 UNL     1      -5.345   2.494  -2.898  1.00  0.00           H  
HETATM   55  H35 UNL     1      -5.058   2.508  -1.068  1.00  0.00           H  
HETATM   56  H36 UNL     1      -7.653   1.549  -1.806  1.00  0.00           H  
HETATM   57  H37 UNL     1      -7.165   2.717  -0.669  1.00  0.00           H  
CONECT    1    2   21   22
CONECT    2    3   23   24
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   31
CONECT    7    8   32   33
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   40
CONECT   12   13   41   42
CONECT   13   14   43   44
CONECT   14   15   45   46
CONECT   15   16   47
CONECT   16   17   48   49
CONECT   17   18   50   51
CONECT   18   19   52   53
CONECT   19   20   54   55
CONECT   20   56   57
END

HMDB0039491
     RDKit          3D
1,18-Diamino-5,9,14-triazaoctadecane
 57 56  0  0  0  0  0  0  0  0999 V2000
    5.1057    1.8462   -1.7704 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7969    2.0196   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7974    0.9460   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2721   -0.4391   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2695   -0.7361    0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0348    0.0389    0.7966 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304   -0.2882    1.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8805    0.5166    1.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615    0.2772    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706   -1.1938    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062   -1.6844    1.4095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2269   -1.2050    1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128   -1.7727    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4443   -1.2434    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2511   -1.7323   -0.6562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6454   -1.3971   -0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8483    0.0741   -0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4556    0.5927   -1.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6740    2.1094   -1.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0579    2.3798   -1.6446 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498    1.0504   -2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0671    2.7391   -2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.0860    0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2981    3.0229   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3364    1.2656    0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5845    0.9489   -1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1153   -1.1785    0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8837   -0.7064   -1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9507   -1.8116    0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276   -0.6843    1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347   -0.0059   -0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717   -0.1005    2.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204   -1.3835    1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.3424    2.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941    1.6108    1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8028    0.5760   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283    0.8915    0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395   -1.7357    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665   -1.3156   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1441   -2.7336    1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315   -1.5289    2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130   -0.0823    1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670   -2.8726    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6187   -1.4568   -0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139   -0.1183    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8439   -1.5346    1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9107   -1.4691   -1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0032   -1.7552    0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2911   -1.9081   -1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2908    0.5957    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9341    0.3157   -0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1174    0.1545   -2.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4200    0.4048   -2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3448    2.4945   -2.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0577    2.5084   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6526    1.5488   -1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1649    2.7174   -0.6689 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
 19 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N'-(4-aminobutyl)canavalmine	HMDB

Chemical Formula

C₁₅H₃₇N₅

Average Molecular Weight

287.4878

Monoisotopic Molecular Weight

287.304896209

IUPAC Name

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

Traditional Name

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

CAS Registry Number

129225-32-7

SMILES

NCCCCNCCCCNCCCNCCCCN

InChI Identifier

InChI=1S/C15H37N5/c16-8-1-3-10-18-12-5-6-13-20-15-7-14-19-11-4-2-9-17/h18-20H,1-17H2

InChI Key

ITSJFETYKWFREV-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: HMDB0039491)
Cytoplasm (HMDB: HMDB0039491)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039491)

Source

Exogenous

Food

Food (HMDB: HMDB0039491)

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Fabaceae (HMDB: HMDB0039491)

Not Available

Nutrient (HMDB: HMDB0039491)

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	0.088 g/L	ALOGPS
logP	0.33	ALOGPS
logP	-0.72	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	11.26	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	17	ChemAxon
Refractivity	89.44 m³·mol⁻¹	ChemAxon
Polarizability	38.91 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]+	171.512	31661259
DarkChem	[M-H]-	169.254	31661259
DeepCCS	[M+H]+	165.777	30932474
DeepCCS	[M-H]-	162.773	30932474
DeepCCS	[M-2H]-	199.392	30932474
DeepCCS	[M+Na]+	175.056	30932474
AllCCS	[M+H]+	168.0	32859911
AllCCS	[M+H-H2O]+	165.5	32859911
AllCCS	[M+NH4]+	170.3	32859911
AllCCS	[M+Na]+	170.9	32859911
AllCCS	[M-H]-	179.4	32859911
AllCCS	[M+Na-2H]-	180.3	32859911
AllCCS	[M+HCOO]-	181.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,18-Diamino-5,9,14-triazaoctadecane	NCCCCNCCCCNCCCNCCCCN	3216.1	Standard polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane	NCCCCNCCCCNCCCNCCCCN	2830.7	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane	NCCCCNCCCCNCCCNCCCCN	2563.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,18-Diamino-5,9,14-triazaoctadecane,1TMS,isomer #1	C[Si](C)(C)NCCCCNCCCCNCCCNCCCCN	2894.1	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,1TMS,isomer #1	C[Si](C)(C)NCCCCNCCCCNCCCNCCCCN	2820.5	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,1TMS,isomer #2	C[Si](C)(C)NCCCCNCCCNCCCCNCCCCN	2894.1	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,1TMS,isomer #2	C[Si](C)(C)NCCCCNCCCNCCCCNCCCCN	2820.6	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,1TMS,isomer #3	C[Si](C)(C)N(CCCCN)CCCCNCCCNCCCCN	2773.5	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,1TMS,isomer #3	C[Si](C)(C)N(CCCCN)CCCCNCCCNCCCCN	2691.4	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,1TMS,isomer #4	C[Si](C)(C)N(CCCCNCCCCN)CCCNCCCCN	2753.4	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,1TMS,isomer #4	C[Si](C)(C)N(CCCCNCCCCN)CCCNCCCCN	2682.5	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,1TMS,isomer #5	C[Si](C)(C)N(CCCCN)CCCNCCCCNCCCCN	2756.3	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,1TMS,isomer #5	C[Si](C)(C)N(CCCCN)CCCNCCCCNCCCCN	2686.5	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TMS,isomer #1	C[Si](C)(C)NCCCCNCCCCNCCCNCCCCN[Si](C)(C)C	3078.5	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TMS,isomer #1	C[Si](C)(C)NCCCCNCCCCNCCCNCCCCN[Si](C)(C)C	3158.7	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TMS,isomer #10	C[Si](C)(C)N(CCCCN)CCCCN(CCCNCCCCN)[Si](C)(C)C	2772.7	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TMS,isomer #10	C[Si](C)(C)N(CCCCN)CCCCN(CCCNCCCCN)[Si](C)(C)C	2847.1	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TMS,isomer #11	C[Si](C)(C)N(CCCCN)CCCCNCCCN(CCCCN)[Si](C)(C)C	2752.2	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TMS,isomer #11	C[Si](C)(C)N(CCCCN)CCCCNCCCN(CCCCN)[Si](C)(C)C	2859.9	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TMS,isomer #12	C[Si](C)(C)N(CCCCN)CCCN(CCCCNCCCCN)[Si](C)(C)C	2803.7	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TMS,isomer #12	C[Si](C)(C)N(CCCCN)CCCN(CCCCNCCCCN)[Si](C)(C)C	2849.6	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TMS,isomer #2	C[Si](C)(C)N(CCCCNCCCCNCCCNCCCCN)[Si](C)(C)C	3098.6	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TMS,isomer #2	C[Si](C)(C)N(CCCCNCCCCNCCCNCCCCN)[Si](C)(C)C	3048.7	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TMS,isomer #3	C[Si](C)(C)NCCCCN(CCCCNCCCNCCCCN)[Si](C)(C)C	2923.2	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TMS,isomer #3	C[Si](C)(C)NCCCCN(CCCCNCCCNCCCCN)[Si](C)(C)C	2966.2	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TMS,isomer #4	C[Si](C)(C)NCCCCNCCCCN(CCCNCCCCN)[Si](C)(C)C	2904.5	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TMS,isomer #4	C[Si](C)(C)NCCCCNCCCCN(CCCNCCCCN)[Si](C)(C)C	2964.9	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TMS,isomer #5	C[Si](C)(C)NCCCCNCCCCNCCCN(CCCCN)[Si](C)(C)C	2906.6	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TMS,isomer #5	C[Si](C)(C)NCCCCNCCCCNCCCN(CCCCN)[Si](C)(C)C	2969.1	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TMS,isomer #6	C[Si](C)(C)N(CCCCNCCCNCCCCNCCCCN)[Si](C)(C)C	3098.8	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TMS,isomer #6	C[Si](C)(C)N(CCCCNCCCNCCCCNCCCCN)[Si](C)(C)C	3048.7	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TMS,isomer #7	C[Si](C)(C)NCCCCN(CCCNCCCCNCCCCN)[Si](C)(C)C	2908.6	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TMS,isomer #7	C[Si](C)(C)NCCCCN(CCCNCCCCNCCCCN)[Si](C)(C)C	2964.1	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TMS,isomer #8	C[Si](C)(C)NCCCCNCCCN(CCCCNCCCCN)[Si](C)(C)C	2904.7	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TMS,isomer #8	C[Si](C)(C)NCCCCNCCCN(CCCCNCCCCN)[Si](C)(C)C	2965.0	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TMS,isomer #9	C[Si](C)(C)NCCCCNCCCNCCCCN(CCCCN)[Si](C)(C)C	2920.0	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TMS,isomer #9	C[Si](C)(C)NCCCCNCCCNCCCCN(CCCCN)[Si](C)(C)C	2971.5	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TMS,isomer #1	C[Si](C)(C)NCCCCNCCCNCCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C	3221.4	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TMS,isomer #1	C[Si](C)(C)NCCCCNCCCNCCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C	3350.1	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TMS,isomer #10	C[Si](C)(C)NCCCCN(CCCCNCCCN(CCCCN)[Si](C)(C)C)[Si](C)(C)C	2886.2	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TMS,isomer #10	C[Si](C)(C)NCCCCN(CCCCNCCCN(CCCCN)[Si](C)(C)C)[Si](C)(C)C	3098.4	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TMS,isomer #11	C[Si](C)(C)NCCCCNCCCCN(CCCN(CCCCN)[Si](C)(C)C)[Si](C)(C)C	2913.1	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TMS,isomer #11	C[Si](C)(C)NCCCCNCCCCN(CCCN(CCCCN)[Si](C)(C)C)[Si](C)(C)C	3099.0	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TMS,isomer #12	C[Si](C)(C)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)CCCNCCCCNCCCCN	3083.1	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TMS,isomer #12	C[Si](C)(C)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)CCCNCCCCNCCCCN	3150.9	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TMS,isomer #13	C[Si](C)(C)N(CCCCNCCCCN)CCCNCCCCN([Si](C)(C)C)[Si](C)(C)C	3071.8	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TMS,isomer #13	C[Si](C)(C)N(CCCCNCCCCN)CCCNCCCCN([Si](C)(C)C)[Si](C)(C)C	3157.4	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TMS,isomer #14	C[Si](C)(C)N(CCCCN)CCCCNCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C	3079.6	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TMS,isomer #14	C[Si](C)(C)N(CCCCN)CCCCNCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C	3162.0	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TMS,isomer #15	C[Si](C)(C)NCCCCN(CCCN(CCCCNCCCCN)[Si](C)(C)C)[Si](C)(C)C	2916.1	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TMS,isomer #15	C[Si](C)(C)NCCCCN(CCCN(CCCCNCCCCN)[Si](C)(C)C)[Si](C)(C)C	3095.9	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TMS,isomer #16	C[Si](C)(C)NCCCCN(CCCNCCCCN(CCCCN)[Si](C)(C)C)[Si](C)(C)C	2885.8	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TMS,isomer #16	C[Si](C)(C)NCCCCN(CCCNCCCCN(CCCCN)[Si](C)(C)C)[Si](C)(C)C	3098.5	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TMS,isomer #17	C[Si](C)(C)NCCCCNCCCN(CCCCN(CCCCN)[Si](C)(C)C)[Si](C)(C)C	2886.7	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TMS,isomer #17	C[Si](C)(C)NCCCCNCCCN(CCCCN(CCCCN)[Si](C)(C)C)[Si](C)(C)C	3094.6	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TMS,isomer #18	C[Si](C)(C)N(CCCCN)CCCCN(CCCN(CCCCN)[Si](C)(C)C)[Si](C)(C)C	2783.7	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TMS,isomer #18	C[Si](C)(C)N(CCCCN)CCCCN(CCCN(CCCCN)[Si](C)(C)C)[Si](C)(C)C	3014.8	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TMS,isomer #2	C[Si](C)(C)NCCCCNCCCNCCCCN(CCCCN[Si](C)(C)C)[Si](C)(C)C	3050.0	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TMS,isomer #2	C[Si](C)(C)NCCCCNCCCNCCCCN(CCCCN[Si](C)(C)C)[Si](C)(C)C	3271.4	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TMS,isomer #3	C[Si](C)(C)NCCCCNCCCCN(CCCNCCCCN[Si](C)(C)C)[Si](C)(C)C	3034.4	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TMS,isomer #3	C[Si](C)(C)NCCCCNCCCCN(CCCNCCCCN[Si](C)(C)C)[Si](C)(C)C	3266.5	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TMS,isomer #4	C[Si](C)(C)NCCCCNCCCCNCCCN(CCCCN[Si](C)(C)C)[Si](C)(C)C	3040.2	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TMS,isomer #4	C[Si](C)(C)NCCCCNCCCCNCCCN(CCCCN[Si](C)(C)C)[Si](C)(C)C	3266.9	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TMS,isomer #5	C[Si](C)(C)NCCCCNCCCCNCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C	3221.6	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TMS,isomer #5	C[Si](C)(C)NCCCCNCCCCNCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C	3350.1	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TMS,isomer #6	C[Si](C)(C)N(CCCCNCCCNCCCCN)CCCCN([Si](C)(C)C)[Si](C)(C)C	3090.6	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TMS,isomer #6	C[Si](C)(C)N(CCCCNCCCNCCCCN)CCCCN([Si](C)(C)C)[Si](C)(C)C	3153.8	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TMS,isomer #7	C[Si](C)(C)N(CCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)CCCNCCCCN	3071.1	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TMS,isomer #7	C[Si](C)(C)N(CCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)CCCNCCCCN	3157.5	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TMS,isomer #8	C[Si](C)(C)N(CCCCN)CCCNCCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C	3073.8	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TMS,isomer #8	C[Si](C)(C)N(CCCCN)CCCNCCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C	3158.8	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TMS,isomer #9	C[Si](C)(C)NCCCCN(CCCCN(CCCNCCCCN)[Si](C)(C)C)[Si](C)(C)C	2891.1	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TMS,isomer #9	C[Si](C)(C)NCCCCN(CCCCN(CCCNCCCCN)[Si](C)(C)C)[Si](C)(C)C	3091.4	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TMS,isomer #1	C[Si](C)(C)N(CCCCNCCCCNCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3365.7	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TMS,isomer #1	C[Si](C)(C)N(CCCCNCCCCNCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3449.7	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TMS,isomer #10	C[Si](C)(C)NCCCCNCCCCNCCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3202.3	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TMS,isomer #10	C[Si](C)(C)NCCCCNCCCCNCCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3362.5	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TMS,isomer #11	C[Si](C)(C)N(CCCCN(CCCNCCCCN)[Si](C)(C)C)CCCCN([Si](C)(C)C)[Si](C)(C)C	3087.9	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TMS,isomer #11	C[Si](C)(C)N(CCCCN(CCCNCCCCN)[Si](C)(C)C)CCCCN([Si](C)(C)C)[Si](C)(C)C	3235.7	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TMS,isomer #12	C[Si](C)(C)N(CCCCNCCCN(CCCCN)[Si](C)(C)C)CCCCN([Si](C)(C)C)[Si](C)(C)C	3081.2	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TMS,isomer #12	C[Si](C)(C)N(CCCCNCCCN(CCCCN)[Si](C)(C)C)CCCCN([Si](C)(C)C)[Si](C)(C)C	3240.4	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TMS,isomer #13	C[Si](C)(C)N(CCCCN)CCCN(CCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3090.5	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TMS,isomer #13	C[Si](C)(C)N(CCCCN)CCCN(CCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3245.2	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TMS,isomer #14	C[Si](C)(C)NCCCCN(CCCCN(CCCN(CCCCN)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2940.6	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TMS,isomer #14	C[Si](C)(C)NCCCCN(CCCCN(CCCN(CCCCN)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3176.9	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TMS,isomer #15	C[Si](C)(C)N(CCCCNCCCCN)CCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3093.8	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TMS,isomer #15	C[Si](C)(C)N(CCCCNCCCCN)CCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3239.9	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TMS,isomer #16	C[Si](C)(C)N(CCCCN)CCCCNCCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3080.4	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TMS,isomer #16	C[Si](C)(C)N(CCCCN)CCCCNCCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3240.5	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TMS,isomer #17	C[Si](C)(C)N(CCCCN)CCCCN(CCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3081.1	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TMS,isomer #17	C[Si](C)(C)N(CCCCN)CCCCN(CCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3240.9	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TMS,isomer #18	C[Si](C)(C)NCCCCN(CCCN(CCCCN(CCCCN)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2940.6	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TMS,isomer #18	C[Si](C)(C)NCCCCN(CCCN(CCCCN(CCCCN)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3176.9	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TMS,isomer #2	C[Si](C)(C)NCCCCN(CCCNCCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3195.0	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TMS,isomer #2	C[Si](C)(C)NCCCCN(CCCNCCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3364.3	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TMS,isomer #3	C[Si](C)(C)NCCCCNCCCN(CCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3187.3	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TMS,isomer #3	C[Si](C)(C)NCCCCNCCCN(CCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3363.8	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TMS,isomer #4	C[Si](C)(C)NCCCCNCCCNCCCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3212.2	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TMS,isomer #4	C[Si](C)(C)NCCCCNCCCNCCCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3364.5	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TMS,isomer #5	C[Si](C)(C)NCCCCN(CCCCNCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3202.9	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TMS,isomer #5	C[Si](C)(C)NCCCCN(CCCCNCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3366.2	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TMS,isomer #6	C[Si](C)(C)NCCCCN(CCCCNCCCN(CCCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3045.6	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TMS,isomer #6	C[Si](C)(C)NCCCCN(CCCCNCCCN(CCCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3280.8	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TMS,isomer #7	C[Si](C)(C)NCCCCNCCCN(CCCCN(CCCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3051.9	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TMS,isomer #7	C[Si](C)(C)NCCCCNCCCN(CCCCN(CCCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3278.7	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TMS,isomer #8	C[Si](C)(C)NCCCCNCCCCN(CCCN(CCCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3061.7	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TMS,isomer #8	C[Si](C)(C)NCCCCNCCCCN(CCCN(CCCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3283.2	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TMS,isomer #9	C[Si](C)(C)NCCCCNCCCCN(CCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3187.1	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TMS,isomer #9	C[Si](C)(C)NCCCCNCCCCN(CCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3363.6	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TMS,isomer #1	C[Si](C)(C)N(CCCCNCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)CCCCN([Si](C)(C)C)[Si](C)(C)C	3387.2	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TMS,isomer #1	C[Si](C)(C)N(CCCCNCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)CCCCN([Si](C)(C)C)[Si](C)(C)C	3406.1	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TMS,isomer #10	C[Si](C)(C)NCCCCNCCCCN(CCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3239.3	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TMS,isomer #10	C[Si](C)(C)NCCCCNCCCCN(CCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3344.8	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TMS,isomer #11	C[Si](C)(C)N(CCCCN(CCCN(CCCCN)[Si](C)(C)C)[Si](C)(C)C)CCCCN([Si](C)(C)C)[Si](C)(C)C	3162.4	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TMS,isomer #11	C[Si](C)(C)N(CCCCN(CCCN(CCCCN)[Si](C)(C)C)[Si](C)(C)C)CCCCN([Si](C)(C)C)[Si](C)(C)C	3269.7	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TMS,isomer #12	C[Si](C)(C)N(CCCCN)CCCCN(CCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3162.4	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TMS,isomer #12	C[Si](C)(C)N(CCCCN)CCCCN(CCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3269.6	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TMS,isomer #2	C[Si](C)(C)N(CCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)CCCNCCCCN([Si](C)(C)C)[Si](C)(C)C	3360.9	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TMS,isomer #2	C[Si](C)(C)N(CCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)CCCNCCCCN([Si](C)(C)C)[Si](C)(C)C	3408.7	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TMS,isomer #3	C[Si](C)(C)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)CCCNCCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C	3378.8	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TMS,isomer #3	C[Si](C)(C)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)CCCNCCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C	3405.6	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TMS,isomer #4	C[Si](C)(C)NCCCCN(CCCN(CCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3229.7	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TMS,isomer #4	C[Si](C)(C)NCCCCN(CCCN(CCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3346.0	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TMS,isomer #5	C[Si](C)(C)NCCCCN(CCCNCCCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3231.9	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TMS,isomer #5	C[Si](C)(C)NCCCCN(CCCNCCCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3338.4	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TMS,isomer #6	C[Si](C)(C)NCCCCNCCCN(CCCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3244.7	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TMS,isomer #6	C[Si](C)(C)NCCCCNCCCN(CCCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3336.7	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TMS,isomer #7	C[Si](C)(C)NCCCCN(CCCCN(CCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3234.9	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TMS,isomer #7	C[Si](C)(C)NCCCCN(CCCCN(CCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3337.8	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TMS,isomer #8	C[Si](C)(C)NCCCCN(CCCCNCCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3231.6	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TMS,isomer #8	C[Si](C)(C)NCCCCN(CCCCNCCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3338.3	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TMS,isomer #9	C[Si](C)(C)NCCCCN(CCCCN(CCCN(CCCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3087.8	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TMS,isomer #9	C[Si](C)(C)NCCCCN(CCCCN(CCCN(CCCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3273.7	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,6TMS,isomer #1	C[Si](C)(C)N(CCCCN(CCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCCCN([Si](C)(C)C)[Si](C)(C)C	3447.6	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,6TMS,isomer #1	C[Si](C)(C)N(CCCCN(CCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCCCN([Si](C)(C)C)[Si](C)(C)C	3370.1	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,6TMS,isomer #2	C[Si](C)(C)N(CCCCNCCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCCCN([Si](C)(C)C)[Si](C)(C)C	3447.9	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,6TMS,isomer #2	C[Si](C)(C)N(CCCCNCCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCCCN([Si](C)(C)C)[Si](C)(C)C	3371.2	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,6TMS,isomer #3	C[Si](C)(C)N(CCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3442.2	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,6TMS,isomer #3	C[Si](C)(C)N(CCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)CCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3375.5	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,6TMS,isomer #4	C[Si](C)(C)NCCCCN(CCCN(CCCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3312.4	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,6TMS,isomer #4	C[Si](C)(C)NCCCCN(CCCN(CCCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3303.4	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,6TMS,isomer #5	C[Si](C)(C)NCCCCN(CCCCN(CCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3312.1	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,6TMS,isomer #5	C[Si](C)(C)NCCCCN(CCCCN(CCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3303.5	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,7TMS,isomer #1	C[Si](C)(C)N(CCCCN(CCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCCCN([Si](C)(C)C)[Si](C)(C)C	3574.9	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,7TMS,isomer #1	C[Si](C)(C)N(CCCCN(CCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCCCN([Si](C)(C)C)[Si](C)(C)C	3348.7	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCNCCCCNCCCNCCCCN	3109.3	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCNCCCCNCCCNCCCCN	3007.3	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCNCCCNCCCCNCCCCN	3109.5	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCNCCCNCCCCNCCCCN	3007.5	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCCCN)CCCCNCCCNCCCCN	3034.9	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCCCN)CCCCNCCCNCCCCN	2881.6	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCCNCCCCN)CCCNCCCCN	3013.7	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCCNCCCCN)CCCNCCCCN	2874.1	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCCCN)CCCNCCCCNCCCCN	3016.7	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCCCN)CCCNCCCCNCCCCN	2878.5	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCNCCCCNCCCNCCCCN[Si](C)(C)C(C)(C)C	3511.2	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCNCCCCNCCCNCCCCN[Si](C)(C)C(C)(C)C	3542.6	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CCCCN)CCCCN(CCCNCCCCN)[Si](C)(C)C(C)(C)C	3337.1	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CCCCN)CCCCN(CCCNCCCCN)[Si](C)(C)C(C)(C)C	3263.1	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(CCCCN)CCCCNCCCN(CCCCN)[Si](C)(C)C(C)(C)C	3312.9	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(CCCCN)CCCCNCCCN(CCCCN)[Si](C)(C)C(C)(C)C	3271.3	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(CCCCN)CCCN(CCCCNCCCCN)[Si](C)(C)C(C)(C)C	3362.3	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(CCCCN)CCCN(CCCCNCCCCN)[Si](C)(C)C(C)(C)C	3266.3	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCCNCCCCNCCCNCCCCN)[Si](C)(C)C(C)(C)C	3522.8	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCCNCCCCNCCCNCCCCN)[Si](C)(C)C(C)(C)C	3382.9	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCN(CCCCNCCCNCCCCN)[Si](C)(C)C(C)(C)C	3437.5	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCN(CCCCNCCCNCCCCN)[Si](C)(C)C(C)(C)C	3367.2	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCCNCCCCN(CCCNCCCCN)[Si](C)(C)C(C)(C)C	3420.3	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCCNCCCCN(CCCNCCCCN)[Si](C)(C)C(C)(C)C	3367.8	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCNCCCCNCCCN(CCCCN)[Si](C)(C)C(C)(C)C	3413.1	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCNCCCCNCCCN(CCCCN)[Si](C)(C)C(C)(C)C	3371.0	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCCCNCCCNCCCCNCCCCN)[Si](C)(C)C(C)(C)C	3523.0	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCCCNCCCNCCCCNCCCCN)[Si](C)(C)C(C)(C)C	3382.9	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCCN(CCCNCCCCNCCCCN)[Si](C)(C)C(C)(C)C	3424.8	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCCN(CCCNCCCCNCCCCN)[Si](C)(C)C(C)(C)C	3366.1	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCCNCCCN(CCCCNCCCCN)[Si](C)(C)C(C)(C)C	3420.4	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCCNCCCN(CCCCNCCCCN)[Si](C)(C)C(C)(C)C	3367.8	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NCCCCNCCCNCCCCN(CCCCN)[Si](C)(C)C(C)(C)C	3424.2	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NCCCCNCCCNCCCCN(CCCCN)[Si](C)(C)C(C)(C)C	3372.3	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCNCCCNCCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3886.9	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCNCCCNCCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3831.4	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCCCN(CCCCNCCCN(CCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3672.1	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCCCN(CCCCNCCCN(CCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3612.0	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NCCCCNCCCCN(CCCN(CCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3696.4	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NCCCCNCCCCN(CCCN(CCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3614.2	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCNCCCCNCCCCN	3781.8	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCNCCCCNCCCCN	3636.5	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(CCCCNCCCCN)CCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3769.9	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(CCCCNCCCCN)CCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3639.4	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(CCCCN)CCCCNCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3774.4	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(CCCCN)CCCCNCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3645.8	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NCCCCN(CCCN(CCCCNCCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3709.1	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NCCCCN(CCCN(CCCCNCCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3609.4	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NCCCCN(CCCNCCCCN(CCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3672.1	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NCCCCN(CCCNCCCCN(CCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3612.1	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NCCCCNCCCN(CCCCN(CCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3677.2	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NCCCCNCCCN(CCCCN(CCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3609.4	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(CCCCN)CCCCN(CCCN(CCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3616.7	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(CCCCN)CCCCN(CCCN(CCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3533.8	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCNCCCNCCCCN(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3761.4	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCNCCCNCCCCN(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3766.3	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCNCCCCN(CCCNCCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3745.5	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCNCCCCN(CCCNCCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3764.7	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCCNCCCCNCCCN(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3753.8	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCCNCCCCNCCCN(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3765.3	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCNCCCCNCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3886.8	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCNCCCCNCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3831.4	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCCCNCCCNCCCCN)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3793.6	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCCCNCCCNCCCCN)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3637.3	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCNCCCCN	3769.3	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCNCCCCN	3639.4	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CCCCN)CCCNCCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3763.5	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CCCCN)CCCNCCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3644.8	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NCCCCN(CCCCN(CCCNCCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3689.3	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NCCCCN(CCCCN(CCCNCCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3604.7	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCNCCCCNCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4199.5	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCNCCCCNCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4016.3	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCCCNCCCCNCCCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4118.1	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCCCNCCCCNCCCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3944.4	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(CCCCN(CCCNCCCCN)[Si](C)(C)C(C)(C)C)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4031.5	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(CCCCN(CCCNCCCCN)[Si](C)(C)C(C)(C)C)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3816.3	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(CCCCNCCCN(CCCCN)[Si](C)(C)C(C)(C)C)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4014.9	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(CCCCNCCCN(CCCCN)[Si](C)(C)C(C)(C)C)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3821.4	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(CCCCN)CCCN(CCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4032.9	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(CCCCN)CCCN(CCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3824.9	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NCCCCN(CCCCN(CCCN(CCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3962.3	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NCCCCN(CCCCN(CCCN(CCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3758.6	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N(CCCCNCCCCN)CCCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4050.3	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N(CCCCNCCCCN)CCCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3819.8	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(CCCCN)CCCCNCCCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4015.2	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(CCCCN)CCCCNCCCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3821.4	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(CCCCN)CCCCN(CCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4014.5	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(CCCCN)CCCCN(CCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3821.4	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NCCCCN(CCCN(CCCCN(CCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3962.3	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NCCCCN(CCCN(CCCCN(CCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3758.5	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCN(CCCNCCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4110.3	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCN(CCCNCCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3946.5	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCNCCCN(CCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4105.6	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCNCCCN(CCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3947.9	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCCNCCCNCCCCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4126.2	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCCNCCCNCCCCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3945.0	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCN(CCCCNCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4118.6	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCN(CCCCNCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3947.1	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCCN(CCCCNCCCN(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4004.6	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCCN(CCCCNCCCN(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3874.3	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCCNCCCN(CCCCN(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4008.7	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCCNCCCN(CCCCN(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3871.0	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCCNCCCCN(CCCN(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4026.7	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCCNCCCCN(CCCN(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3877.0	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NCCCCNCCCCN(CCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4105.8	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NCCCCNCCCCN(CCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3947.9	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCNCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4443.3	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCNCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4097.9	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCCCNCCCCN(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	4370.7	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCCCNCCCCN(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	4008.6	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(CCCCN(CCCN(CCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4305.4	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(CCCCN(CCCN(CCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3930.7	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(CCCCN)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	4305.5	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(CCCCN)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	3930.6	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCCNCCCCN([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	4417.5	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCCNCCCCN([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	4094.6	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCNCCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4436.3	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCNCCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4094.3	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCCN(CCCN(CCCCNCCCCN([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	4362.9	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCCN(CCCN(CCCCNCCCCN([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	4007.6	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCN(CCCNCCCCN(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	4344.1	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCN(CCCNCCCCN(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	4005.8	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCCNCCCN(CCCCN(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	4351.9	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCCNCCCN(CCCCN(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	4005.9	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCCN(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	4344.6	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCCN(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	4004.8	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCCN(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	4344.2	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCCN(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	4005.7	Standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NCCCCN(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	4263.2	Semi standard non polar	33892256
1,18-Diamino-5,9,14-triazaoctadecane,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NCCCCN(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	3921.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,18-Diamino-5,9,14-triazaoctadecane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pc0-4940000000-b4962f3d42d6e04403bd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,18-Diamino-5,9,14-triazaoctadecane 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 - 1,18-Diamino-5,9,14-triazaoctadecane 10V, Positive-QTOF	splash10-00dr-1190000000-6ddec64933b1f0eea547	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,18-Diamino-5,9,14-triazaoctadecane 20V, Positive-QTOF	splash10-0kor-7980000000-e91e3daed6801b0f4367	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,18-Diamino-5,9,14-triazaoctadecane 40V, Positive-QTOF	splash10-05fu-9510000000-a45d4e840148f2edad6c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,18-Diamino-5,9,14-triazaoctadecane 10V, Negative-QTOF	splash10-000i-0190000000-57e8eeab439715736f56	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,18-Diamino-5,9,14-triazaoctadecane 20V, Negative-QTOF	splash10-000i-1390000000-d97887dc97172dae85ff	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,18-Diamino-5,9,14-triazaoctadecane 40V, Negative-QTOF	splash10-000l-9620000000-263a82ede51c427ba61e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,18-Diamino-5,9,14-triazaoctadecane 10V, Negative-QTOF	splash10-000i-0090000000-1831b75a1e32fc4a3b82	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,18-Diamino-5,9,14-triazaoctadecane 20V, Negative-QTOF	splash10-000i-0090000000-1831b75a1e32fc4a3b82	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,18-Diamino-5,9,14-triazaoctadecane 40V, Negative-QTOF	splash10-03du-3970000000-e306cf72d2e9f22f4ab9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,18-Diamino-5,9,14-triazaoctadecane 10V, Positive-QTOF	splash10-000i-0090000000-669130d3d9a18d8bfed0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,18-Diamino-5,9,14-triazaoctadecane 20V, Positive-QTOF	splash10-0079-0090000000-72fc2431a7d6ae2f39c8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,18-Diamino-5,9,14-triazaoctadecane 40V, Positive-QTOF	splash10-00fr-9610000000-5702b021ddc9908830f4	2021-09-24	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

FDB019097

KNApSAcK ID

C00055023

Chemspider ID

8169828

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9994246

PDB ID

Not Available

ChEBI ID

Not Available

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 1,18-Diamino-5,9,14-triazaoctadecane (HMDB0039491)

MOL for HMDB0039491 (1,18-Diamino-5,9,14-triazaoctadecane)

3D MOL for HMDB0039491 (1,18-Diamino-5,9,14-triazaoctadecane)

3D SDF for HMDB0039491 (1,18-Diamino-5,9,14-triazaoctadecane)

3D-SDF for HMDB0039491 (1,18-Diamino-5,9,14-triazaoctadecane)

PDB for HMDB0039491 (1,18-Diamino-5,9,14-triazaoctadecane)

3D PDB for HMDB0039491 (1,18-Diamino-5,9,14-triazaoctadecane)

SMILES for HMDB0039491 (1,18-Diamino-5,9,14-triazaoctadecane)

INCHI for HMDB0039491 (1,18-Diamino-5,9,14-triazaoctadecane)

Structure for HMDB0039491 (1,18-Diamino-5,9,14-triazaoctadecane)

3D Structure for HMDB0039491 (1,18-Diamino-5,9,14-triazaoctadecane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra