[(3R)-1-phenethyl-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate

Systemtic Name: [(3R)-1-phenethyl-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate Openeye Name: [(3R)-1-phenethylquinuclidin-1-ium-3-yl] 1-phenylcycloheptanecarboxylate CAS Name: 1-phenyl-1-cycloheptanecarboxylic acid [(3R)-1-phenethyl-1-azoniabicyclo[2.2.2]octan-3-yl] ester IUPAC Name: [(3R)-1-phenethyl-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate Traditional Name: 1-phenylcycloheptanecarboxylic acid [(3R)-1-phenethylquinuclidin-1-ium-3-yl] ester Formula: C29H38NO2+ MolecularWeight: 432.61752

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCC(CC1)(C2=CC=CC=C2)C(=O)OC3C[N+]4(CCC3CC4)CCC5=CC=CC=C5

Isomeric SMILES

C1CCCC(CC1)(C2=CC=CC=C2)C(=O)O[C@H]3C[N+]4(CCC3CC4)CCC5=CC=CC=C5

InChI

InChI=1S/C29H38NO2/c31-28(29(18-9-1-2-10-19-29)26-13-7-4-8-14-26)32-27-23-30(21-16-25(27)17-22-30)20-15-24-11-5-3-6-12-24/h3-8,11-14,25,27H,1-2,9-10,15-23H2/q+1/t25?,27-,30?/m0/s1