Molecule ID: 72160

IUPAC Name: (5R,9aR)-7-(dithiophen-2-ylmethylidene)-5-methyl-1,2,3,4,6,8,9,9a-octahydroquinolizin-5-ium

Description: The molecule is a member of the class of quinolizines that is trans-5-methyloctahydro-2H-quinolizinium which is substituted by a di(thiophen-2-yl)methylidene group at position 3. Its bromide salt is used as an antispasmodic drug. It has a role as a muscarinic antagonist, an antispasmodic drug and an anti-ulcer drug. It is a member of thiophenes, a quaternary ammonium ion and a member of quinolizines.

SMILES: C[N@+]12CCCC[C@@H]1CCC(=C(c1cccs1)c1cccs1)C2

SELFIES: [C][N@+1][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][=Branch2][Ring1][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1][C][Ring2][Ring1][Branch1]

InChI: InChI=1S/C19H24NS2/c1-20-11-3-2-6-16(20)10-9-15(14-20)19(17-7-4-12-21-17)18-8-5-13-22-18/h4-5,7-8,12-13,16H,2-3,6,9-11,14H2,1H3/q+1/t16-,20-/m1/s1

Molecular Properties:
- Polar Surface Area: 56.5 Ų
- LogP: 4.7