Molecule ID: 24848263

IUPAC Name: (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidin-1-ium-3-carboxylic acid

Description: The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of tiagabine. It is a conjugate acid of a tiagabine.

SMILES: Cc1ccsc1C(=CCC[NH+]1CCC[C@@H](C(=O)O)C1)c1sccc1C

SELFIES: [C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch2][Ring1][Ring1][=C][C][C][NH1+1][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=Branch2][C][S][C][=C][C][=Ring1][Branch1][C]

InChI: InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/p+1/t16-/m1/s1

Molecular Properties:
- Polar Surface Area: 98.2 Ų
- LogP: 2.7