[(2S,4S,5S)-1,2,5-trimethyl-4-phenyl-piperidin-1-ium-4-yl] benzoate

Systemtic Name: [(2S,4S,5S)-1,2,5-trimethyl-4-phenyl-piperidin-1-ium-4-yl] benzoate Openeye Name: [(2S,4S,5S)-1,2,5-trimethyl-4-phenyl-piperidin-1-ium-4-yl] benzoate CAS Name: benzoic acid [(2S,4S,5S)-1,2,5-trimethyl-4-phenyl-4-piperidin-1-iumyl] ester IUPAC Name: [(2S,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] benzoate Traditional Name: benzoic acid [(2S,4S,5S)-1,2,5-trimethyl-4-phenyl-piperidin-1-ium-4-yl] ester Formula: C21H26NO2+ MolecularWeight: 324.43664

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(C(C[NH+]1C)C)(C2=CC=CC=C2)OC(=O)C3=CC=CC=C3

Isomeric SMILES

C[C@H]1C[C@]([C@H](C[NH+]1C)C)(C2=CC=CC=C2)OC(=O)C3=CC=CC=C3

InChI

InChI=1S/C21H25NO2/c1-16-15-22(3)17(2)14-21(16,19-12-8-5-9-13-19)24-20(23)18-10-6-4-7-11-18/h4-13,16-17H,14-15H2,1-3H3/p+1/t16-,17-,21-/m0/s1