Molecule ID: 23576

IUPAC Name: 3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one

Description: The molecule is a complex heterocyclic sulfonium compound with an imidazolium core, used to treat hypertension. It has a role as a vasodilator agent, an antihypertensive agent, an anaesthesia adjuvant and a nicotinic antagonist.

SMILES: O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1

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

InChI: InChI=1S/C22H25N2OS/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/q+1

Molecular Properties:
- Polar Surface Area: 24.6 Ų
- LogP: 3.6