[1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2,3-diphenylpropanoate

Systemtic Name: [1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2,3-diphenylpropanoate Openeye Name: [1-[3-(2-thienyl)propyl]quinuclidin-1-ium-3-yl] 2,3-diphenylpropanoate CAS Name: 2,3-diphenylpropanoic acid [1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] ester IUPAC Name: [1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2,3-diphenylpropanoate Traditional Name: 2,3-diphenylpropionic acid [1-[3-(2-thienyl)propyl]quinuclidin-1-ium-3-yl] ester Formula: C29H34NO2S+ MolecularWeight: 460.65076

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Descriptors Computed from Structure

Canonical SMILES:

C1C[N+]2(CCC1C(C2)OC(=O)C(CC3=CC=CC=C3)C4=CC=CC=C4)CCCC5=CC=CS5

Isomeric SMILES

C1C[N+]2(CCC1C(C2)OC(=O)C(CC3=CC=CC=C3)C4=CC=CC=C4)CCCC5=CC=CS5

InChI

InChI=1S/C29H34NO2S/c31-29(27(24-11-5-2-6-12-24)21-23-9-3-1-4-10-23)32-28-22-30(18-15-25(28)16-19-30)17-7-13-26-14-8-20-33-26/h1-6,8-12,14,20,25,27-28H,7,13,15-19,21-22H2/q+1