[(3R)-1-[2-(5-methylthiophen-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate

Systemtic Name: [(3R)-1-[2-(5-methylthiophen-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate Openeye Name: [(3R)-1-[2-(5-methyl-2-thienyl)ethyl]quinuclidin-1-ium-3-yl] 1-phenylcycloheptanecarboxylate CAS Name: 1-phenyl-1-cycloheptanecarboxylic acid [(3R)-1-[2-(5-methyl-2-thiophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] ester IUPAC Name: [(3R)-1-[2-(5-methylthiophen-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate Traditional Name: 1-phenylcycloheptanecarboxylic acid [(3R)-1-[2-(5-methyl-2-thienyl)ethyl]quinuclidin-1-ium-3-yl] ester Formula: C28H38NO2S+ MolecularWeight: 452.67182

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(S1)CC[N+]23CCC(CC2)C(C3)OC(=O)C4(CCCCCC4)C5=CC=CC=C5

Isomeric SMILES

CC1=CC=C(S1)CC[N+]23CCC(CC2)[C@H](C3)OC(=O)C4(CCCCCC4)C5=CC=CC=C5

InChI

InChI=1S/C28H38NO2S/c1-22-11-12-25(32-22)15-20-29-18-13-23(14-19-29)26(21-29)31-27(30)28(16-7-2-3-8-17-28)24-9-5-4-6-10-24/h4-6,9-12,23,26H,2-3,7-8,13-21H2,1H3/q+1/t23?,26-,29?/m0/s1