Molecule ID: 70678822

IUPAC Name: 5-[[1-[[4-(2-hydroxyethylcarbamoyl)phenyl]methyl]-1-methylpiperidin-1-ium-3-yl]amino]-5-oxopentanoic acid

Description: The molecule is a piperidinium ion that is benzamide substituted on nitrogen by a 2-hydroxyethyl group and at the 4-position by a [3-(4-carboxybutanamido)-N-methylpiperidinio]methyl group. It has a role as a hapten. It is a piperidinium ion and a quaternary ammonium ion.

SMILES: C[N+]1(Cc2ccc(C(=O)NCCO)cc2)CCCC(N=C(O)CCCC(=O)O)C1

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

InChI: InChI=1S/C21H31N3O5/c1-24(14-16-7-9-17(10-8-16)21(29)22-11-13-25)12-3-4-18(15-24)23-19(26)5-2-6-20(27)28/h7-10,18,25H,2-6,11-15H2,1H3,(H2-,22,23,26,27,28,29)/p+1

Molecular Properties:
- Polar Surface Area: 116.0 Ų
- LogP: 0.0