[(3S)-1-[(3-bromophenyl)methyl]piperidin-1-ium-3-yl] (E)-3-phenylprop-2-enoate

Systemtic Name: [(3S)-1-[(3-bromophenyl)methyl]piperidin-1-ium-3-yl] (E)-3-phenylprop-2-enoate Openeye Name: [(3S)-1-[(3-bromophenyl)methyl]piperidin-1-ium-3-yl] (E)-3-phenylprop-2-enoate CAS Name: (E)-3-phenyl-2-propenoic acid [(3S)-1-[(3-bromophenyl)methyl]-3-piperidin-1-iumyl] ester IUPAC Name: [(3S)-1-[(3-bromophenyl)methyl]piperidin-1-ium-3-yl] (E)-3-phenylprop-2-enoate Traditional Name: (E)-3-phenylacrylic acid [(3S)-1-(3-bromobenzyl)piperidin-1-ium-3-yl] ester Formula: C21H23BrNO2+ MolecularWeight: 401.31682

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(C[NH+](C1)CC2=CC(=CC=C2)Br)OC(=O)C=CC3=CC=CC=C3

Isomeric SMILES

C1C[C@@H](C[NH+](C1)CC2=CC(=CC=C2)Br)OC(=O)/C=C/C3=CC=CC=C3

InChI

InChI=1S/C21H22BrNO2/c22-19-9-4-8-18(14-19)15-23-13-5-10-20(16-23)25-21(24)12-11-17-6-2-1-3-7-17/h1-4,6-9,11-12,14,20H,5,10,13,15-16H2/p+1/b12-11+/t20-/m0/s1