[(1R,5S)-8-[(4-cyclohexylphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate

Systemtic Name: [(1R,5S)-8-[(4-cyclohexylphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate Openeye Name: [(1R,5S)-8-[(4-cyclohexylphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate CAS Name: benzoic acid [(1R,5S)-8-[(4-cyclohexylphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] ester IUPAC Name: [(1R,5S)-8-[(4-cyclohexylphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate Traditional Name: benzoic acid [(1R,5S)-8-(4-cyclohexylbenzyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] ester Formula: C28H36NO2+ MolecularWeight: 418.59094

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(C2CCC1CC(C2)OC(=O)C3=CC=CC=C3)CC4=CC=C(C=C4)C5CCCCC5

Isomeric SMILES

C[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CC=CC=C3)CC4=CC=C(C=C4)C5CCCCC5

InChI

InChI=1S/C28H36NO2/c1-29(20-21-12-14-23(15-13-21)22-8-4-2-5-9-22)25-16-17-26(29)19-27(18-25)31-28(30)24-10-6-3-7-11-24/h3,6-7,10-15,22,25-27H,2,4-5,8-9,16-20H2,1H3/q+1/t25-,26+,27?,29?