[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-oxidanyl-2-thiophen-2-yl-pent-3-ynoate

Systemtic Name: [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-oxidanyl-2-thiophen-2-yl-pent-3-ynoate Openeye Name: [1-(3-phenoxypropyl)quinuclidin-1-ium-3-yl] 2-hydroxy-2-(2-thienyl)pent-3-ynoate CAS Name: 2-hydroxy-2-thiophen-2-yl-3-pentynoic acid [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] ester IUPAC Name: [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylpent-3-ynoate Traditional Name: 2-hydroxy-2-(2-thienyl)pent-3-ynoic acid [1-(3-phenoxypropyl)quinuclidin-1-ium-3-yl] ester Formula: C25H30NO4S+ MolecularWeight: 440.575

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC#CC(C1=CC=CS1)(C(=O)OC2C[N+]3(CCC2CC3)CCCOC4=CC=CC=C4)O

Isomeric SMILES

CC#CC(C1=CC=CS1)(C(=O)OC2C[N+]3(CCC2CC3)CCCOC4=CC=CC=C4)O

InChI

InChI=1S/C25H30NO4S/c1-2-13-25(28,23-10-6-18-31-23)24(27)30-22-19-26(15-11-20(22)12-16-26)14-7-17-29-21-8-4-3-5-9-21/h3-6,8-10,18,20,22,28H,7,11-12,14-17,19H2,1H3/q+1