Molecule ID: 449278

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

Description: The molecule is a dicarboxylic acid monoamide of glutaric acid containing benzene and piperidinium moieties; a transition state analogue hapten used to elicit catalytic antibodies 5C8 and 14B9. It is a dicarboxylic acid monoamide and a piperidinium ion. It derives from a glutaric acid.

SMILES: C[N+]1(CCc2ccc(NC(=O)CCCC(=O)O)cc2)CCCCC1

SELFIES: [C][N+1][Branch2][Ring1][#Branch2][C][C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][#C][C][C][C][C][C][Ring2][Ring1][#Branch1]

InChI: InChI=1S/C19H28N2O3/c1-21(13-3-2-4-14-21)15-12-16-8-10-17(11-9-16)20-18(22)6-5-7-19(23)24/h8-11H,2-7,12-15H2,1H3,(H-,20,22,23,24)/p+1

Molecular Properties:
- Polar Surface Area: 66.4 Ų
- LogP: 2.0