Molecule ID: 56927877

IUPAC Name: 3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)butyl]-1H-indole-5-carboxylic acid

Description: The molecule is an organic cation that is the conjugate acid of carmoxirole, arising from protonation of the tertiary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a carmoxirole.

SMILES: O=C(O)c1ccc2c(c1)C(CCCCN1CC=C(c3ccccc3)CC1)=C[NH2+]2

SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring1][#Branch1][C][C][C][C][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=C][NH2+1][Ring2][Ring1][=Branch1]

InChI: InChI=1S/C24H26N2O2/c27-24(28)20-9-10-23-22(16-20)21(17-25-23)8-4-5-13-26-14-11-19(12-15-26)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,25H,4-5,8,12-15H2,(H,27,28)/p+1

Molecular Properties:
- Polar Surface Area: 57.5 Ų
- LogP: 2.2