(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-phenylcyclohex-2-ene-1-carboxylate; methyl sulfate

Systemtic Name: (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-phenylcyclohex-2-ene-1-carboxylate; methyl sulfate Openeye Name: (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-phenylcyclohex-2-ene-1-carboxylate; methyl sulfate CAS Name: methyl sulfate; 2-phenyl-1-cyclohex-2-enecarboxylic acid (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) ester IUPAC Name: (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-phenylcyclohex-2-ene-1-carboxylate; methyl sulfate Traditional Name: methyl sulfate; 2-phenylcyclohex-2-ene-1-carboxylic acid (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) ester Formula: C23H33NO6S MolecularWeight: 451.57622

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H30NO2.CH4O4S/c1-23(2)17-12-13-18(23)15-19(14-17)25-22(24)21-11-7-6-10-20(21)16-8-4-3-5-9-16;1-5-6(2,3)4/h3-5,8-10,17-19,21H,6-7,11-15H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1