Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:07:12 UTC

Update Date

2022-03-07 02:54:23 UTC

HMDB ID

HMDB0035170

Secondary Accession Numbers

HMDB35170

Metabolite Identification

Common Name

1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+)

Description

1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+) belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other. Based on a literature review a significant number of articles have been published on 1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+).

Structure

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

HMDB0035170
     RDKit          3D
1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+)
 28 29  0  0  0  0  0  0  0  0999 V2000
    4.9151   -0.0512    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4681   -0.0154    0.1196 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386    0.8138    0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    0.8272    0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225    0.0203    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191    0.0511    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081   -1.1045   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7932   -1.0873   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5002    0.0291    0.1623 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.9502    0.0039    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263    1.1453    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450    1.1944    0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818   -0.8165   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762   -0.8120   -0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079   -1.5735   -1.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2058   -1.1156    0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3060    0.5149   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3813    0.4134    0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4301    1.4392    1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923    1.5164    1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999   -2.0269   -0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3156   -1.9845   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3199   -0.6061    1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2763   -0.4817   -0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3302    1.0298    0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4239    2.0335    0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395    2.1270    0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -1.4842   -1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  5 13  2  0
 13 14  1  0
 14 15  2  0
 14  2  1  0
 12  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  7 21  1  0
  8 22  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
M  CHG  1   9   1
M  END


  Mrv0541 05061308162D          

 15 16  0  0  0  0            999 V2000
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13  1  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  2  1  0  0  0  0
 14  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  2  0  0  0  0
M  CHG  1  13   1
M  END
> <DATABASE_ID>
HMDB0035170

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C=CC(=CC1=O)C1=CC=[N+](C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13N2O/c1-13-6-3-10(4-7-13)11-5-8-14(2)12(15)9-11/h3-9H,1-2H3/q+1

> <INCHI_KEY>
JJAUDUMTDBMCJW-UHFFFAOYSA-N

> <FORMULA>
C12H13N2O

> <MOLECULAR_WEIGHT>
201.2444

> <EXACT_MASS>
201.102788048

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.464308490980045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-4-(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)pyridin-1-ium

> <ALOGPS_LOGP>
-3.14

> <JCHEM_LOGP>
-3.4046042421384124

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9471753576414876

> <JCHEM_POLAR_SURFACE_AREA>
24.19

> <JCHEM_REFRACTIVITY>
61.31750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-4-(1-methyl-2-oxopyridin-4-yl)pyridin-1-ium

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0035170
     RDKit          3D
1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+)
 28 29  0  0  0  0  0  0  0  0999 V2000
    4.9151   -0.0512    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4681   -0.0154    0.1196 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386    0.8138    0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    0.8272    0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225    0.0203    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191    0.0511    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081   -1.1045   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7932   -1.0873   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5002    0.0291    0.1623 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.9502    0.0039    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263    1.1453    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450    1.1944    0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818   -0.8165   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762   -0.8120   -0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079   -1.5735   -1.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2058   -1.1156    0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3060    0.5149   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3813    0.4134    0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4301    1.4392    1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923    1.5164    1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999   -2.0269   -0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3156   -1.9845   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3199   -0.6061    1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2763   -0.4817   -0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3302    1.0298    0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4239    2.0335    0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395    2.1270    0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -1.4842   -1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  5 13  2  0
 13 14  1  0
 14 15  2  0
 14  2  1  0
 12  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  7 21  1  0
  8 22  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
M  CHG  1   9   1
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      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -2.667   4.620   0.000  0.00  0.00           N+1
HETATM   14  N   UNK     0      -2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3    6   10                                                       
CONECT    4    7   10                                                       
CONECT    5    8   11                                                       
CONECT    6    3   13                                                       
CONECT    7    4   13                                                       
CONECT    8    5   14                                                       
CONECT    9   11   12                                                       
CONECT   10    3    4   11                                                  
CONECT   11    5    9   10                                                  
CONECT   12    9   14   15                                                  
CONECT   13    1    6    7                                                  
CONECT   14    2    8   12                                                  
CONECT   15   12                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0035170
HETATM    1  C1  UNL     1       4.915  -0.051   0.097  1.00  0.00           C  
HETATM    2  N1  UNL     1       3.468  -0.015   0.120  1.00  0.00           N  
HETATM    3  C2  UNL     1       2.839   0.814   0.968  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.439   0.827   0.968  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.723   0.020   0.129  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.719   0.051   0.148  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.408  -1.104  -0.151  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.793  -1.087  -0.137  1.00  0.00           C  
HETATM    9  N2  UNL     1      -3.500   0.029   0.162  1.00  0.00           N1+
HETATM   10  C8  UNL     1      -4.950   0.004   0.166  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.826   1.145   0.452  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.445   1.194   0.454  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.382  -0.817  -0.726  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.776  -0.812  -0.708  1.00  0.00           C  
HETATM   15  O1  UNL     1       3.408  -1.573  -1.486  1.00  0.00           O  
HETATM   16  H1  UNL     1       5.206  -1.116   0.026  1.00  0.00           H  
HETATM   17  H2  UNL     1       5.306   0.515  -0.796  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.381   0.413   0.978  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.430   1.439   1.618  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.992   1.516   1.674  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.900  -2.027  -0.398  1.00  0.00           H  
HETATM   22  H7  UNL     1      -3.316  -1.984  -0.369  1.00  0.00           H  
HETATM   23  H8  UNL     1      -5.320  -0.606   1.004  1.00  0.00           H  
HETATM   24  H9  UNL     1      -5.276  -0.482  -0.778  1.00  0.00           H  
HETATM   25  H10 UNL     1      -5.330   1.030   0.180  1.00  0.00           H  
HETATM   26  H11 UNL     1      -3.424   2.033   0.690  1.00  0.00           H  
HETATM   27  H12 UNL     1      -0.939   2.127   0.697  1.00  0.00           H  
HETATM   28  H13 UNL     1       0.883  -1.484  -1.419  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   14
CONECT    3    4    4   19
CONECT    4    5   20
CONECT    5    6   13   13
CONECT    6    7    7   12
CONECT    7    8   21
CONECT    8    9    9   22
CONECT    9   10   11
CONECT   10   23   24   25
CONECT   11   12   12   26
CONECT   12   27
CONECT   13   14   28
CONECT   14   15   15
END

HMDB0035170
     RDKit          3D
1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+)
 28 29  0  0  0  0  0  0  0  0999 V2000
    4.9151   -0.0512    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4681   -0.0154    0.1196 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386    0.8138    0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    0.8272    0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225    0.0203    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191    0.0511    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081   -1.1045   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7932   -1.0873   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5002    0.0291    0.1623 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.9502    0.0039    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263    1.1453    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450    1.1944    0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818   -0.8165   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762   -0.8120   -0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079   -1.5735   -1.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2058   -1.1156    0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3060    0.5149   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3813    0.4134    0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4301    1.4392    1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923    1.5164    1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999   -2.0269   -0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3156   -1.9845   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3199   -0.6061    1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2763   -0.4817   -0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3302    1.0298    0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4239    2.0335    0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395    2.1270    0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -1.4842   -1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  5 13  2  0
 13 14  1  0
 14 15  2  0
 14  2  1  0
 12  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  7 21  1  0
  8 22  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
M  CHG  1   9   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₂H₁₃N₂O

Average Molecular Weight

201.2444

Monoisotopic Molecular Weight

201.102788048

IUPAC Name

1-methyl-4-(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)pyridin-1-ium

Traditional Name

1-methyl-4-(1-methyl-2-oxopyridin-4-yl)pyridin-1-ium

CAS Registry Number

Not Available

SMILES

CN1C=CC(=CC1=O)C1=CC=[N+](C)C=C1

InChI Identifier

InChI=1S/C12H13N2O/c1-13-6-3-10(4-7-13)11-5-8-14(2)12(15)9-11/h3-9H,1-2H3/q+1

InChI Key

JJAUDUMTDBMCJW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Bipyridines and oligopyridines

Direct Parent

Bipyridines and oligopyridines

Alternative Parents

Substituents

Bipyridine
Dihydropyridine
N-methylpyridinium
Pyridinone
Hydropyridine
Pyridinium
Heteroaromatic compound
Lactam
Azacycle
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic cation
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035170)
Cytoplasm (HMDB: HMDB0035170)

Source

Exogenous

Food

Food (HMDB: HMDB0035170)

Not Available

Nutrient (HMDB: HMDB0035170)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	280 - 290 °C	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	0.25 g/L	ALOGPS
logP	-3.1	ALOGPS
logP	-3.4	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	24.19 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	61.32 m³·mol⁻¹	ChemAxon
Polarizability	22.46 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	148.734	30932474
DeepCCS	[M-H]-	146.449	30932474
DeepCCS	[M-2H]-	179.754	30932474
DeepCCS	[M+Na]+	154.646	30932474
AllCCS	[M+H]+	143.5	32859911
AllCCS	[M+H-H2O]+	139.2	32859911
AllCCS	[M+NH4]+	147.5	32859911
AllCCS	[M+Na]+	148.6	32859911
AllCCS	[M-H]-	150.9	32859911
AllCCS	[M+Na-2H]-	151.2	32859911
AllCCS	[M+HCOO]-	151.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+)	CN1C=CC(=CC1=O)C1=CC=[N+](C)C=C1	2832.2	Standard polar	33892256
1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+)	CN1C=CC(=CC1=O)C1=CC=[N+](C)C=C1	1848.7	Standard non polar	33892256
1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+)	CN1C=CC(=CC1=O)C1=CC=[N+](C)C=C1	2100.4	Semi 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',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0950000000-5a37838639315327e1c5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+) 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'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+) 10V, Positive-QTOF	splash10-0udi-0090000000-2fdee8868a234f1800f8	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+) 20V, Positive-QTOF	splash10-0udi-0590000000-4b35e08aa3003e1cfe1d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+) 40V, Positive-QTOF	splash10-053b-2900000000-d7ec8eada1213f53c503	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+) 10V, Negative-QTOF	splash10-0udi-1090000000-05e5eb1edf68aecc8fa0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+) 20V, Negative-QTOF	splash10-0udi-0090000000-36537324e5bb86aa5fa6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+) 40V, Negative-QTOF	splash10-053s-4900000000-8a10a2ffc98dbfd59bbc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+) 10V, Positive-QTOF	splash10-0udi-0790000000-91a8c79b0921292bb14b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+) 20V, Positive-QTOF	splash10-0gir-0910000000-9766066089c8af5336db	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+) 40V, Positive-QTOF	splash10-0aw9-0900000000-b52ac5ad9600f4eb149e	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB013810

KNApSAcK ID

Not Available

Chemspider ID

158180

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

181860

PDB ID

Not Available

ChEBI ID

169664

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',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+) (HMDB0035170)

MOL for HMDB0035170 (1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+))

3D MOL for HMDB0035170 (1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+))

3D SDF for HMDB0035170 (1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+))

3D-SDF for HMDB0035170 (1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+))

PDB for HMDB0035170 (1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+))

3D PDB for HMDB0035170 (1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+))

SMILES for HMDB0035170 (1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+))

INCHI for HMDB0035170 (1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+))

Structure for HMDB0035170 (1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+))

3D Structure for HMDB0035170 (1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra