[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate

Systemtic Name: [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate Openeye Name: [(3R)-1-(2-phenoxyethyl)quinuclidin-1-ium-3-yl] 1-phenylcycloheptanecarboxylate CAS Name: 1-phenyl-1-cycloheptanecarboxylic acid [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] ester IUPAC Name: [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate Traditional Name: 1-phenylcycloheptanecarboxylic acid [(3R)-1-(2-phenoxyethyl)quinuclidin-1-ium-3-yl] ester Formula: C29H38NO3+ MolecularWeight: 448.61692

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCC(CC1)(C2=CC=CC=C2)C(=O)OC3C[N+]4(CCC3CC4)CCOC5=CC=CC=C5

Isomeric SMILES

C1CCCC(CC1)(C2=CC=CC=C2)C(=O)O[C@H]3C[N+]4(CCC3CC4)CCOC5=CC=CC=C5

InChI

InChI=1S/C29H38NO3/c31-28(29(17-9-1-2-10-18-29)25-11-5-3-6-12-25)33-27-23-30(19-15-24(27)16-20-30)21-22-32-26-13-7-4-8-14-26/h3-8,11-14,24,27H,1-2,9-10,15-23H2/q+1/t24?,27-,30?/m0/s1