[1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-oxidanyl-2,2-dithiophen-2-yl-ethanoate

Systemtic Name: [1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-oxidanyl-2,2-dithiophen-2-yl-ethanoate Openeye Name: [1-(3-phenylpropyl)quinuclidin-1-ium-2-yl] 2-hydroxy-2,2-bis(2-thienyl)acetate CAS Name: 2-hydroxy-2,2-dithiophen-2-ylacetic acid [1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] ester IUPAC Name: [1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate Traditional Name: 2-hydroxy-2,2-bis(2-thienyl)acetic acid [1-(3-phenylpropyl)quinuclidin-1-ium-2-yl] ester Formula: C26H30NO3S2+ MolecularWeight: 468.6513

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C[N+]2(CCC1CC2OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)CCCC5=CC=CC=C5

Isomeric SMILES

C1C[N+]2(CCC1CC2OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)CCCC5=CC=CC=C5

InChI

InChI=1S/C26H30NO3S2/c28-25(26(29,22-10-5-17-31-22)23-11-6-18-32-23)30-24-19-21-12-15-27(24,16-13-21)14-4-9-20-7-2-1-3-8-20/h1-3,5-8,10-11,17-18,21,24,29H,4,9,12-16,19H2/q+1