Basic information
- CAS
72344-33-3- Standard SMILES
C[N+]1=CCCC1c1cccnc1- InChIKey
GTQXYYYOJZZJHL-UHFFFAOYSA-N- Molecular formula
- C10H13N2+
- Average molar mass
- 161.22 g/mol
- Monoisotopic mass
- 161.10787342
Overview
Nicotine imine is a citraconoyl group.
Names & identifiers
- Preferred name
- 3,4-Dihydro-1-methyl-2-(3-pyridinyl)-2H-pyrrolium
- IUPAC
- 3-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-2-yl)pyridine
Names & synonyms
72344-33-33,4-Dihydro-1-methyl-2-(3-pyridinyl)-2H-pyrroliumRefChem:2709443-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-2-yl)pyridineCHEBI:173425DTXSID801231086nicotine-delta 1'-(5')-iminium(S)-1-(methylene-11C)-2-(3-pyridinyl)-pyrrolidiumQ474596811-METHYL-2-(PYRIDIN-3-YL)-3,4-DIHYDRO-2H-PYRROL-1-IUM
Database identifiers
- CAS
72344-33-3、74710-78-4- PubChem CID
- 431
- DTXSID
DTXSID801231086- ChEBI
CHEBI:173425
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 15.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 1
- Complexity
- 186
Experimental & physicochemical properties
Physical DescriptionSolid
Chemistry & industry
Pharmacology
Metabolism/MetabolitesNicotine-delta 1' (5') Iminium Ion is a known thirdhand smoke metabolite of Nicotine.
Tissue LocationsKidney
Cellular LocationsCytoplasm
Metabolite PathwaysNicotine Action Pathway
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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