Molecule ID: 11434515

IUPAC Name: [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

Description: The molecule is a carboxylic ester obtained by formal condensation between the carboxy group of 2-hydroxy(di-2-thienyl)acetic acid and the hydroxy group of N-(3-phenoxypropyl)-3-quinuclidinol. Used as its bromide salt for the long-term maintenance treatment of bronchospasm associated with chronic obstructive pulmonary disease (COPD). It has a role as a bronchodilator agent and a muscarinic antagonist. It is a quaternary ammonium ion, a carboxylic ester, a member of thiophenes and an aromatic ether. It derives from a 3-quinuclidinol.

SMILES: O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1

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

InChI: InChI=1S/C26H30NO4S2/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2/q+1/t20?,22-,27?/m0/s1

Molecular Properties:
- Polar Surface Area: 112.0 Ų
- LogP: 4.7