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

Systemtic Name: [(E)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-phenyl-prop-2-enyl] benzoate tetrafluoroborate Openeye Name: [(E)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-phenyl-allyl] benzoate tetrafluoroborate CAS Name: benzoic acid [(E)-1-[4-(dimethylamino)-1-pyridin-1-iumyl]-3-phenylprop-2-enyl] ester tetrafluoroborate IUPAC Name: [(E)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-phenylprop-2-enyl] benzoate tetrafluoroborate Traditional Name: benzoic acid [(E)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-phenyl-allyl] ester tetrafluoroborate Formula: C23H23BF4N2O2 MolecularWeight: 446.245533

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

[B-](F)(F)(F)F.CN(C)C1=CC=[N+](C=C1)C(/C=C/C2=CC=CC=C2)OC(=O)C3=CC=CC=C3

InChI

InChI=1S/C23H23N2O2.BF4/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;2-1(3,4)5/h3-18,22H,1-2H3;/q+1;-1/b14-13+;