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Showing NP-Card for N-Methylpyridinium (NP0334529)

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Record Information
Version2.0
Created at2024-09-10 00:03:46 UTC
Updated at2024-09-10 00:03:46 UTC
NP-MRD IDNP0334529
Secondary Accession NumbersNone
Natural Product Identification
Common NameN-Methylpyridinium
DescriptionNULL
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334529 (N-Methylpyridinium)


  Mrv1652310111918102D          

  7  7  0  0  0  0            999 V2000
    0.7145    2.0625    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
M  CHG  1   7   1
M  END
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3D MOL for NP0334529 (N-Methylpyridinium)

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3D SDF for NP0334529 (N-Methylpyridinium)

  Mrv1652310111918102D          

  7  7  0  0  0  0            999 V2000
    0.7145    2.0625    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
NP0334529

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[N+]1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N/c1-7-5-3-2-4-6-7/h2-6H,1H3/q+1

> <INCHI_KEY>
PQBAWAQIRZIWIV-UHFFFAOYSA-N

> <FORMULA>
C6H8N

> <MOLECULAR_WEIGHT>
94.136

> <EXACT_MASS>
94.065125682

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.735441955631517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methylpyridin-1-ium

> <ALOGPS_LOGP>
-3.66

> <JCHEM_LOGP>
-3.1877949708050792

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
3.88

> <JCHEM_REFRACTIVITY>
30.0565

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methylpyridinium

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0334529 (N-Methylpyridinium)
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PDB for NP0334529 (N-Methylpyridinium)
HEADER    PROTEIN                                 11-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-OCT-19         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+1
CONECT    1    7                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    7                                                       
CONECT    7    1    5    6                                                  
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END

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3D PDB for NP0334529 (N-Methylpyridinium)
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SMILES for NP0334529 (N-Methylpyridinium)
C[N+]1=CC=CC=C1
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INCHI for NP0334529 (N-Methylpyridinium)
InChI=1S/C6H8N/c1-7-5-3-2-4-6-7/h2-6H,1H3/q+1
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Synonyms
ValueSource
1-MethylpyridiniumChEBI
1-Methylpyridinium iodideMeSH
1-Methylpyridinium dibromoiodate (1-)MeSH
1-Methylpyridinium chlorideMeSH
1-Methylpyridinium mu-iodotetraiododimercurate (1-)MeSH
Chemical FormulaC6H8N
Average Mass94.1360 Da
Monoisotopic Mass94.06513 Da
IUPAC Name1-methylpyridin-1-ium
Traditional NameN-methylpyridinium
CAS Registry NumberNot Available
SMILES
C[N+]1=CC=CC=C1
InChI Identifier
InChI=1S/C6H8N/c1-7-5-3-2-4-6-7/h2-6H,1H3/q+1
InChI KeyPQBAWAQIRZIWIV-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-methylpyridinium compounds. These are methylpyridines that carry a methyl group at the 1-position.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyridines and derivatives  
Sub ClassMethylpyridines  
Direct ParentN-methylpyridinium compounds  
Alternative Parents
Substituents
  • N-methylpyridinium
    • 

  • Pyridinium
    • 

  • Heteroaromatic compound
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Organic cation
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-3.7ALOGPS
logP-3.2ChemAxon
logS-3ALOGPS
Physiological Charge1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.88 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity30.06 m³·mol⁻¹ChemAxon
Polarizability10.74 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0240545  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB093740  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC02724  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMethylpyridinium  
METLIN IDNot Available
PubChem Compound13597  
PDB IDNot Available
ChEBI ID15761  
Good Scents IDNot Available
References
General ReferencesNot Available