[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dithiophen-2-ylpropanoate bromide

Systemtic Name: [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dithiophen-2-ylpropanoate bromide Openeye Name: [(3R)-1-allylquinuclidin-1-ium-3-yl] 2,2-bis(2-thienyl)propanoate bromide CAS Name: 2,2-dithiophen-2-ylpropanoic acid [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] ester bromide IUPAC Name: [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dithiophen-2-ylpropanoate bromide Traditional Name: 2,2-bis(2-thienyl)propionic acid [(3R)-1-allylquinuclidin-1-ium-3-yl] ester bromide Formula: C21H26BrNO2S2 MolecularWeight: 468.47064

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=CS1)(C2=CC=CS2)C(=O)OC3C[N+]4(CCC3CC4)CC=C.[Br-]

Isomeric SMILES

CC(C1=CC=CS1)(C2=CC=CS2)C(=O)O[C@H]3C[N+]4(CCC3CC4)CC=C.[Br-]

InChI

InChI=1S/C21H26NO2S2.BrH/c1-3-10-22-11-8-16(9-12-22)17(15-22)24-20(23)21(2,18-6-4-13-25-18)19-7-5-14-26-19;/h3-7,13-14,16-17H,1,8-12,15H2,2H3;1H/q+1;/p-1/t16?,17-,22?;/m0./s1