Molecule ID: 5570

IUPAC Name: 1-methylpyridin-1-ium-3-carboxylate

Description: The molecule is an iminium betaine that is the conjugate base of N-methylnicotinic acid, arising from deprotonation of the carboxy group. It has a role as a plant metabolite, a food component and a human urinary metabolite. It is an iminium betaine and an alkaloid. It derives from a nicotinate. It is a conjugate base of a N-methylnicotinic acid.

SMILES: C[n+]1cccc(C(=O)[O-])c1

SELFIES: [C][N+1][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2]

InChI: InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3

Molecular Properties:
- Polar Surface Area: 44.0 Ų
- LogP: 1.2