Molecule ID: 3256857

IUPAC Name: 5-[4-[2-(1-oxidopiperidin-1-ium-1-yl)ethyl]anilino]-5-oxopentanoic acid

Description: The molecule is a dicarboxylic acid monoamide of glutaric acid containing benzene and oxidopiperidine moieties; a transition state analogue hapten used to elicit catalytic antibodies 5C8 and 14B9. It has a role as an epitope. It is a piperidine N-oxide and a dicarboxylic acid monoamide. It derives from a glutaric acid.

SMILES: O=C(O)CCCC(=O)Nc1ccc(CC[N+]2([O-])CCCCC2)cc1

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

InChI: InChI=1S/C18H26N2O4/c21-17(5-4-6-18(22)23)19-16-9-7-15(8-10-16)11-14-20(24)12-2-1-3-13-20/h7-10H,1-6,11-14H2,(H,19,21)(H,22,23)

Molecular Properties:
- Polar Surface Area: 84.5 Ų
- LogP: 1.5