N-methyl-N'-oxonicotinium
Basic information
- CAS
105740-40-7- Standard SMILES
C[n+]1cccc([C@H]2CCC[N+]2(C)O)c1- InChIKey
FNKVTZJGGWWGAI-JTDNENJMSA-N- Molecular formula
- C11H18N2O+2
- Average molar mass
- 194.27 g/mol
- Monoisotopic mass
- 194.1419132
Overview
urinary metabolite of nicotine in guinea pig; structure given in first source
Names & identifiers
- Preferred name
- N-methyl-N'-oxonicotinium
- IUPAC
- 3-[(2R)-1-hydroxy-1-methylpyrrolidin-1-ium-2-yl]-1-methylpyridin-1-ium
- English name
- N-methyl-N'-oxonicotinium
- Molecular formula
- C11H18N2O+2
- Molecular weight
- 194.27342
Names & synonyms
N-Methyl-N'-oxonicotiniumN-Methyl-N'-oxonicotinium ion105740-40-7RefChem:1637323-[(2R)-1-hydroxy-1-methylpyrrolidin-1-ium-2-yl]-1-methylpyridin-1-iumSCHEMBL29422910DTXSID509097113-(1-hydroxy-1-methylpyrrolidin-1-ium-2-yl)-1-methylpyridin-1-ium
Database identifiers
- CAS
105740-40-7- PubChem CID
- 129104
- DTXSID
DTXSID50909711
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 24.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 2
- Complexity
- 209
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Compound notes
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