[(1S,2S)-1-(4-methoxyphenyl)-2-phenyl-3-piperidin-1-ium-1-yl-propyl] benzoate

Systemtic Name: [(1S,2S)-1-(4-methoxyphenyl)-2-phenyl-3-piperidin-1-ium-1-yl-propyl] benzoate Openeye Name: [(1S,2S)-1-(4-methoxyphenyl)-2-phenyl-3-piperidin-1-ium-1-yl-propyl] benzoate CAS Name: benzoic acid [(1S,2S)-1-(4-methoxyphenyl)-2-phenyl-3-(1-piperidin-1-iumyl)propyl] ester IUPAC Name: [(1S,2S)-1-(4-methoxyphenyl)-2-phenyl-3-piperidin-1-ium-1-ylpropyl] benzoate Traditional Name: benzoic acid [(1S,2S)-1-(4-methoxyphenyl)-2-phenyl-3-piperidin-1-ium-1-yl-propyl] ester Formula: C28H32NO3+ MolecularWeight: 430.55858

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C(C(C[NH+]2CCCCC2)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4

Isomeric SMILES

COC1=CC=C(C=C1)[C@H]([C@H](C[NH+]2CCCCC2)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4

InChI

InChI=1S/C28H31NO3/c1-31-25-17-15-23(16-18-25)27(32-28(30)24-13-7-3-8-14-24)26(22-11-5-2-6-12-22)21-29-19-9-4-10-20-29/h2-3,5-8,11-18,26-27H,4,9-10,19-21H2,1H3/p+1/t26-,27-/m1/s1