[(E,1S)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-phenyl-prop-2-enyl] benzoate

Systemtic Name: [(E,1S)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-phenyl-prop-2-enyl] benzoate Openeye Name: [(E,1S)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-phenyl-allyl] benzoate CAS Name: benzoic acid [(E,1S)-1-[4-(dimethylamino)-1-pyridin-1-iumyl]-3-phenylprop-2-enyl] ester IUPAC Name: [(E,1S)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-phenylprop-2-enyl] benzoate Traditional Name: benzoic acid [(E,1S)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-phenyl-allyl] ester Formula: C23H23N2O2+ MolecularWeight: 359.44092

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN(C)C1=CC=[N+](C=C1)C(C=CC2=CC=CC=C2)OC(=O)C3=CC=CC=C3

Isomeric SMILES

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

InChI

InChI=1S/C23H23N2O2/c1-24(2)21-15-17-25(18-16-21)22(14-13-19-9-5-3-6-10-19)27-23(26)20-11-7-4-8-12-20/h3-18,22H,1-2H3/q+1/b14-13+/t22-/m0/s1