NP-MRD: Showing NP-Card for 1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+) (NP0337686)

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Record Information

Version

2.0

Created at

2024-09-11 11:56:09 UTC

Updated at

2024-09-11 11:56:09 UTC

NP-MRD ID

NP0337686

Secondary Accession Numbers

None

Natural Product 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. 1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+) is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  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>
NP0337686

> <DATABASE_NAME>
NP-MRD

> <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

$$$$

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

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₂H₁₃N₂O

Average Mass

201.2444 Da

Monoisotopic Mass

201.10279 Da

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

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
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

External Links

HMDB ID

HMDB0035170

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+) (NP0337686)

MOL for NP0337686 (1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+))

3D MOL for NP0337686 (1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+))

3D SDF for NP0337686 (1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+))

3D-SDF for NP0337686 (1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+))

PDB for NP0337686 (1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+))

3D PDB for NP0337686 (1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+))

SMILES for NP0337686 (1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+))

INCHI for NP0337686 (1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+))

Structure for NP0337686 (1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+))

3D Structure for NP0337686 (1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+))