[(1R,5S)-8-butyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate

Systemtic Name: [(1R,5S)-8-butyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate Openeye Name: [(1R,5S)-8-butyl-8-isopropyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate CAS Name: 2-phenyl-1-cyclohex-2-enecarboxylic acid [(1R,5S)-8-butyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] ester IUPAC Name: [(1R,5S)-8-butyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohex-2-ene-1-carboxylate Traditional Name: 2-phenylcyclohex-2-ene-1-carboxylic acid [(1R,5S)-8-butyl-8-isopropyl-8-azoniabicyclo[3.2.1]octan-3-yl] ester Formula: C27H40NO2+ MolecularWeight: 410.612

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1(C2CCC1CC(C2)OC(=O)C3CCCC=C3C4=CC=CC=C4)C(C)C

Isomeric SMILES

CCCC[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C3CCCC=C3C4=CC=CC=C4)C(C)C

InChI

InChI=1S/C27H40NO2/c1-4-5-17-28(20(2)3)22-15-16-23(28)19-24(18-22)30-27(29)26-14-10-9-13-25(26)21-11-7-6-8-12-21/h6-8,11-13,20,22-24,26H,4-5,9-10,14-19H2,1-3H3/q+1/t22-,23+,24?,26?,28?