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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:39:16 UTC

Update Date

2021-09-26 22:54:09 UTC

HMDB ID

HMDB0245595

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene

Description

1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene, also known as 2,2'-azobis(2-(2-imidazolin-2-yl) propane) dihydrochloride or AIPC, belongs to the class of organic compounds known as imidolactams. These are cyclic organooxygen compounds containing the structure RC(=N)N where the central carbon atom and one of the linked nitrogen atoms are part of the same ring( R here is an organyl group). They can also be viewed as analogs of lactams where the oxygen atom is replaced by a nitrogen atom. Based on a literature review very few articles have been published on 1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2-bis(2-(4,5-dihydro-1h-imidazol-2-yl)propan-2-yl)diazene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0245595
     RDKit          3D
1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene
 40 41  0  0  0  0  0  0  0  0999 V2000
    2.6476   -0.9266   -2.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8772    0.0863   -1.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515    1.4004   -2.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5622   -0.4551   -1.2327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2867    0.0413   -0.5050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551   -0.5874   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753   -0.6039   -1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3567   -2.0263    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500    0.1118    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473    1.1730    1.2362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412    1.6017    2.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4211    0.8629    1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7777   -0.2896    0.8848 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725    0.2762   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9256    1.3692    0.3801 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4309    1.1873    1.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874   -0.3115    1.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104   -0.7764    0.8595 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4565   -1.4177   -1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993   -1.7342   -2.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009   -0.4252   -3.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    2.1864   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362    1.3796   -3.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9050    1.6843   -2.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4552   -1.1441   -2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456   -1.1292   -1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2987    0.4577   -2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569   -2.3955   -0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2433   -2.6333   -0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0981   -1.9248    1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4226    2.6947    2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1317    1.2404    3.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1682    0.5688    2.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9089    1.4406    0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1374   -1.2478    0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746    1.6678    2.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4759    1.5534    1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   -0.7262    1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674   -0.5361    2.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647   -1.6932    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 13  9  1  0
 18 14  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  7 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  8 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
M  END


  Mrv1652309112100392D          

 18 19  0  0  0  0            999 V2000
    3.6532   -2.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8282   -2.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032   -2.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8282   -3.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4957   -4.0155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2407   -4.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157   -4.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608   -4.0155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8282   -1.8806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1137   -1.4681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1137   -0.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9387   -0.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2887   -0.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1137    0.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4463    0.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7012    1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262    1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812    0.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  9  2  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245595

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(N=NC(C)(C)C1=NCCN1)C1=NCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C12H22N6/c1-11(2,9-13-5-6-14-9)17-18-12(3,4)10-15-7-8-16-10/h5-8H2,1-4H3,(H,13,14)(H,15,16)

> <INCHI_KEY>
LWMFAFLIWMPZSX-UHFFFAOYSA-N

> <FORMULA>
C12H22N6

> <MOLECULAR_WEIGHT>
250.35

> <EXACT_MASS>
250.190594732

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
27.908358793012944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-{2-[2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl]diazen-1-yl}propan-2-yl)-4,5-dihydro-1H-imidazole

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
0.3397624766666667

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
7.9835029155963095

> <JCHEM_POLAR_SURFACE_AREA>
73.5

> <JCHEM_REFRACTIVITY>
70.7844

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-{2-[2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl]diazen-1-yl}propan-2-yl)-4,5-dihydro-1H-imidazole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245595
     RDKit          3D
1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene
 40 41  0  0  0  0  0  0  0  0999 V2000
    2.6476   -0.9266   -2.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8772    0.0863   -1.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515    1.4004   -2.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5622   -0.4551   -1.2327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2867    0.0413   -0.5050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551   -0.5874   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753   -0.6039   -1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3567   -2.0263    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500    0.1118    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473    1.1730    1.2362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412    1.6017    2.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4211    0.8629    1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7777   -0.2896    0.8848 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725    0.2762   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9256    1.3692    0.3801 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4309    1.1873    1.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874   -0.3115    1.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104   -0.7764    0.8595 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4565   -1.4177   -1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993   -1.7342   -2.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009   -0.4252   -3.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    2.1864   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362    1.3796   -3.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9050    1.6843   -2.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4552   -1.1441   -2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456   -1.1292   -1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2987    0.4577   -2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569   -2.3955   -0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2433   -2.6333   -0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0981   -1.9248    1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4226    2.6947    2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1317    1.2404    3.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1682    0.5688    2.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9089    1.4406    0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1374   -1.2478    0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746    1.6678    2.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4759    1.5534    1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   -0.7262    1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674   -0.5361    2.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647   -1.6932    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 13  9  1  0
 18 14  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  7 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  8 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       6.819  -5.050   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.279  -5.050   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.739  -5.050   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.279  -6.590   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       6.525  -7.496   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.049  -8.960   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.509  -8.960   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       4.033  -7.496   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       5.279  -3.510   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       3.946  -2.740   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       3.946  -1.200   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.486  -1.200   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.406  -1.200   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.946   0.340   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.700   1.245   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       3.176   2.709   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.716   2.709   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       5.192   1.245   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4    9                                             
CONECT    3    2                                                            
CONECT    4    2    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    4                                                       
CONECT    9    2   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0245595
HETATM    1  C1  UNL     1       2.648  -0.927  -2.248  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.877   0.086  -1.430  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.852   1.400  -2.150  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.562  -0.455  -1.233  1.00  0.00           N  
HETATM    5  N2  UNL     1      -0.287   0.041  -0.505  1.00  0.00           N  
HETATM    6  C4  UNL     1      -1.555  -0.587  -0.390  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.175  -0.604  -1.784  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.357  -2.026   0.100  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.450   0.112   0.567  1.00  0.00           C  
HETATM   10  N3  UNL     1      -2.147   1.173   1.236  1.00  0.00           N  
HETATM   11  C8  UNL     1      -3.241   1.602   2.081  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.421   0.863   1.489  1.00  0.00           C  
HETATM   13  N4  UNL     1      -3.778  -0.290   0.885  1.00  0.00           N  
HETATM   14  C10 UNL     1       2.473   0.276  -0.089  1.00  0.00           C  
HETATM   15  N5  UNL     1       2.926   1.369   0.380  1.00  0.00           N  
HETATM   16  C11 UNL     1       3.431   1.187   1.718  1.00  0.00           C  
HETATM   17  C12 UNL     1       3.487  -0.312   1.916  1.00  0.00           C  
HETATM   18  N6  UNL     1       2.610  -0.776   0.860  1.00  0.00           N  
HETATM   19  H1  UNL     1       3.457  -1.418  -1.666  1.00  0.00           H  
HETATM   20  H2  UNL     1       1.999  -1.734  -2.640  1.00  0.00           H  
HETATM   21  H3  UNL     1       3.101  -0.425  -3.127  1.00  0.00           H  
HETATM   22  H4  UNL     1       1.439   2.186  -1.489  1.00  0.00           H  
HETATM   23  H5  UNL     1       1.236   1.380  -3.070  1.00  0.00           H  
HETATM   24  H6  UNL     1       2.905   1.684  -2.363  1.00  0.00           H  
HETATM   25  H7  UNL     1      -1.455  -1.144  -2.436  1.00  0.00           H  
HETATM   26  H8  UNL     1      -3.146  -1.129  -1.691  1.00  0.00           H  
HETATM   27  H9  UNL     1      -2.299   0.458  -2.076  1.00  0.00           H  
HETATM   28  H10 UNL     1      -0.457  -2.395  -0.413  1.00  0.00           H  
HETATM   29  H11 UNL     1      -2.243  -2.633  -0.086  1.00  0.00           H  
HETATM   30  H12 UNL     1      -1.098  -1.925   1.185  1.00  0.00           H  
HETATM   31  H13 UNL     1      -3.423   2.695   2.031  1.00  0.00           H  
HETATM   32  H14 UNL     1      -3.132   1.240   3.130  1.00  0.00           H  
HETATM   33  H15 UNL     1      -5.168   0.569   2.255  1.00  0.00           H  
HETATM   34  H16 UNL     1      -4.909   1.441   0.665  1.00  0.00           H  
HETATM   35  H17 UNL     1      -4.137  -1.248   0.687  1.00  0.00           H  
HETATM   36  H18 UNL     1       2.775   1.668   2.442  1.00  0.00           H  
HETATM   37  H19 UNL     1       4.476   1.553   1.730  1.00  0.00           H  
HETATM   38  H20 UNL     1       4.493  -0.726   1.857  1.00  0.00           H  
HETATM   39  H21 UNL     1       2.967  -0.536   2.877  1.00  0.00           H  
HETATM   40  H22 UNL     1       2.165  -1.693   0.796  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    4   14
CONECT    3   22   23   24
CONECT    4    5    5
CONECT    5    6
CONECT    6    7    8    9
CONECT    7   25   26   27
CONECT    8   28   29   30
CONECT    9   10   10   13
CONECT   10   11
CONECT   11   12   31   32
CONECT   12   13   33   34
CONECT   13   35
CONECT   14   15   15   18
CONECT   15   16
CONECT   16   17   36   37
CONECT   17   18   38   39
CONECT   18   40
END

HMDB0245595
     RDKit          3D
1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene
 40 41  0  0  0  0  0  0  0  0999 V2000
    2.6476   -0.9266   -2.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8772    0.0863   -1.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515    1.4004   -2.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5622   -0.4551   -1.2327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2867    0.0413   -0.5050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551   -0.5874   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753   -0.6039   -1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3567   -2.0263    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500    0.1118    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473    1.1730    1.2362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412    1.6017    2.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4211    0.8629    1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7777   -0.2896    0.8848 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725    0.2762   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9256    1.3692    0.3801 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4309    1.1873    1.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874   -0.3115    1.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104   -0.7764    0.8595 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4565   -1.4177   -1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993   -1.7342   -2.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009   -0.4252   -3.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    2.1864   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362    1.3796   -3.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9050    1.6843   -2.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4552   -1.1441   -2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456   -1.1292   -1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2987    0.4577   -2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569   -2.3955   -0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2433   -2.6333   -0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0981   -1.9248    1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4226    2.6947    2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1317    1.2404    3.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1682    0.5688    2.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9089    1.4406    0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1374   -1.2478    0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746    1.6678    2.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4759    1.5534    1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   -0.7262    1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674   -0.5361    2.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647   -1.6932    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 13  9  1  0
 18 14  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  7 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  8 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,2'-Azobis(2-(2-imidazolin-2-yl) propane) dihydrochloride	HMDB
2,2'-Azobis(2-(2-imidazolin-2-yl)propane)	HMDB
AIPC	HMDB
AIPH azo compound	HMDB

Chemical Formula

C₁₂H₂₂N₆

Average Molecular Weight

250.35

Monoisotopic Molecular Weight

250.190594732

IUPAC Name

2-(2-{2-[2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl]diazen-1-yl}propan-2-yl)-4,5-dihydro-1H-imidazole

Traditional Name

2-(2-{2-[2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl]diazen-1-yl}propan-2-yl)-4,5-dihydro-1H-imidazole

CAS Registry Number

Not Available

SMILES

CC(C)(N=NC(C)(C)C1=NCCN1)C1=NCCN1

InChI Identifier

InChI=1S/C12H22N6/c1-11(2,9-13-5-6-14-9)17-18-12(3,4)10-15-7-8-16-10/h5-8H2,1-4H3,(H,13,14)(H,15,16)

InChI Key

LWMFAFLIWMPZSX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as imidolactams. These are cyclic organooxygen compounds containing the structure RC(=N)N where the central carbon atom and one of the linked nitrogen atoms are part of the same ring( R here is an organyl group). They can also be viewed as analogs of lactams where the oxygen atom is replaced by a nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidolactams

Sub Class

Not Available

Direct Parent

Imidolactams

Alternative Parents

Substituents

Imidolactam
2-imidazoline
Azo compound
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Carboxylic acid amidine
Amidine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.17	ALOGPS
logP	0.34	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	7.98	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	73.5 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	70.78 m³·mol⁻¹	ChemAxon
Polarizability	27.91 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	159.806	30932474
DeepCCS	[M-H]-	157.448	30932474
DeepCCS	[M-2H]-	190.335	30932474
DeepCCS	[M+Na]+	165.9	30932474
AllCCS	[M+H]+	156.9	32859911
AllCCS	[M+H-H2O]+	153.2	32859911
AllCCS	[M+NH4]+	160.3	32859911
AllCCS	[M+Na]+	161.2	32859911
AllCCS	[M-H]-	162.6	32859911
AllCCS	[M+Na-2H]-	163.0	32859911
AllCCS	[M+HCOO]-	163.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene	CC(C)(N=NC(C)(C)C1=NCCN1)C1=NCCN1	2599.8	Standard polar	33892256
1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene	CC(C)(N=NC(C)(C)C1=NCCN1)C1=NCCN1	2123.1	Standard non polar	33892256
1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene	CC(C)(N=NC(C)(C)C1=NCCN1)C1=NCCN1	2041.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene,1TMS,isomer #1	CC(C)(N=NC(C)(C)C1=NCCN1[Si](C)(C)C)C1=NCCN1	2236.6	Semi standard non polar	33892256
1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene,1TMS,isomer #1	CC(C)(N=NC(C)(C)C1=NCCN1[Si](C)(C)C)C1=NCCN1	1994.0	Standard non polar	33892256
1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene,1TMS,isomer #1	CC(C)(N=NC(C)(C)C1=NCCN1[Si](C)(C)C)C1=NCCN1	4381.1	Standard polar	33892256
1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene,2TMS,isomer #1	CC(C)(N=NC(C)(C)C1=NCCN1[Si](C)(C)C)C1=NCCN1[Si](C)(C)C	2271.8	Semi standard non polar	33892256
1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene,2TMS,isomer #1	CC(C)(N=NC(C)(C)C1=NCCN1[Si](C)(C)C)C1=NCCN1[Si](C)(C)C	2082.2	Standard non polar	33892256
1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene,2TMS,isomer #1	CC(C)(N=NC(C)(C)C1=NCCN1[Si](C)(C)C)C1=NCCN1[Si](C)(C)C	3735.6	Standard polar	33892256
1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene,1TBDMS,isomer #1	CC(C)(N=NC(C)(C)C1=NCCN1[Si](C)(C)C(C)(C)C)C1=NCCN1	2391.2	Semi standard non polar	33892256
1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene,1TBDMS,isomer #1	CC(C)(N=NC(C)(C)C1=NCCN1[Si](C)(C)C(C)(C)C)C1=NCCN1	2202.3	Standard non polar	33892256
1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene,1TBDMS,isomer #1	CC(C)(N=NC(C)(C)C1=NCCN1[Si](C)(C)C(C)(C)C)C1=NCCN1	4606.0	Standard polar	33892256
1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene,2TBDMS,isomer #1	CC(C)(N=NC(C)(C)C1=NCCN1[Si](C)(C)C(C)(C)C)C1=NCCN1[Si](C)(C)C(C)(C)C	2542.9	Semi standard non polar	33892256
1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene,2TBDMS,isomer #1	CC(C)(N=NC(C)(C)C1=NCCN1[Si](C)(C)C(C)(C)C)C1=NCCN1[Si](C)(C)C(C)(C)C	2461.7	Standard non polar	33892256
1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene,2TBDMS,isomer #1	CC(C)(N=NC(C)(C)C1=NCCN1[Si](C)(C)C(C)(C)C)C1=NCCN1[Si](C)(C)C(C)(C)C	3922.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene GC-MS (Non-derivatized) - 70eV, Positive	splash10-096r-4900000000-3a018aca9b209b9f7f01	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene 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 - 1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene 10V, Positive-QTOF	splash10-0udi-0090000000-496422f5c3967ebfac53	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene 20V, Positive-QTOF	splash10-0hb9-2920000000-d9f56213949f83fb0ce0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene 40V, Positive-QTOF	splash10-03k9-5900000000-f7920ee7c98b94436ac6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene 10V, Negative-QTOF	splash10-0002-0090000000-b8c763fc0722bbc43f32	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene 20V, Negative-QTOF	splash10-0002-0190000000-b6f879636ea3b3960f24	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene 40V, Negative-QTOF	splash10-00dj-2290000000-b90fab56608dba219bb7	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21172780

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

88715

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

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

Showing metabocard for 1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene (HMDB0245595)

MOL for HMDB0245595 (1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene)

3D MOL for HMDB0245595 (1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene)

3D SDF for HMDB0245595 (1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene)

3D-SDF for HMDB0245595 (1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene)

PDB for HMDB0245595 (1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene)

3D PDB for HMDB0245595 (1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene)

SMILES for HMDB0245595 (1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene)

INCHI for HMDB0245595 (1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene)

Structure for HMDB0245595 (1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene)

3D Structure for HMDB0245595 (1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra