[(3R)-1-[[3-(trifluoromethyloxy)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate

Systemtic Name: [(3R)-1-[[3-(trifluoromethyloxy)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate Openeye Name: [(3R)-1-[[3-(trifluoromethoxy)phenyl]methyl]quinuclidin-1-ium-3-yl] 1-phenylcycloheptanecarboxylate CAS Name: 1-phenyl-1-cycloheptanecarboxylic acid [(3R)-1-[[3-(trifluoromethoxy)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] ester IUPAC Name: [(3R)-1-[[3-(trifluoromethoxy)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate Traditional Name: 1-phenylcycloheptanecarboxylic acid [(3R)-1-[3-(trifluoromethoxy)benzyl]quinuclidin-1-ium-3-yl] ester Formula: C29H35F3NO3+ MolecularWeight: 502.58831

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCC(CC1)(C2=CC=CC=C2)C(=O)OC3C[N+]4(CCC3CC4)CC5=CC(=CC=C5)OC(F)(F)F

Isomeric SMILES

C1CCCC(CC1)(C2=CC=CC=C2)C(=O)O[C@H]3C[N+]4(CCC3CC4)CC5=CC(=CC=C5)OC(F)(F)F

InChI

InChI=1S/C29H35F3NO3/c30-29(31,32)36-25-12-8-9-22(19-25)20-33-17-13-23(14-18-33)26(21-33)35-27(34)28(15-6-1-2-7-16-28)24-10-4-3-5-11-24/h3-5,8-12,19,23,26H,1-2,6-7,13-18,20-21H2/q+1/t23?,26-,33?/m0/s1