[(S)-[4-(dimethylamino)pyridin-1-ium-1-yl]-phenyl-methyl] benzoate

Systemtic Name: [(S)-[4-(dimethylamino)pyridin-1-ium-1-yl]-phenyl-methyl] benzoate Openeye Name: [(S)-[4-(dimethylamino)pyridin-1-ium-1-yl]-phenyl-methyl] benzoate CAS Name: benzoic acid [(S)-[4-(dimethylamino)-1-pyridin-1-iumyl]-phenylmethyl] ester IUPAC Name: [(S)-[4-(dimethylamino)pyridin-1-ium-1-yl]-phenylmethyl] benzoate Traditional Name: benzoic acid [(S)-[4-(dimethylamino)pyridin-1-ium-1-yl]-phenyl-methyl] ester Formula: C21H21N2O2+ MolecularWeight: 333.40364

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN(C)C1=CC=[N+](C=C1)C(C2=CC=CC=C2)OC(=O)C3=CC=CC=C3

Isomeric SMILES

CN(C)C1=CC=[N+](C=C1)[C@H](C2=CC=CC=C2)OC(=O)C3=CC=CC=C3

InChI

InChI=1S/C21H21N2O2/c1-22(2)19-13-15-23(16-14-19)20(17-9-5-3-6-10-17)25-21(24)18-11-7-4-8-12-18/h3-16,20H,1-2H3/q+1/t20-/m0/s1