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

Systemtic Name: [[4-(dimethylamino)pyridin-1-ium-1-yl]-phenyl-methyl] benzoate tetrafluoroborate Openeye Name: [[4-(dimethylamino)pyridin-1-ium-1-yl]-phenyl-methyl] benzoate tetrafluoroborate CAS Name: benzoic acid [[4-(dimethylamino)-1-pyridin-1-iumyl]-phenylmethyl] ester tetrafluoroborate IUPAC Name: [[4-(dimethylamino)pyridin-1-ium-1-yl]-phenylmethyl] benzoate tetrafluoroborate Traditional Name: benzoic acid [[4-(dimethylamino)pyridin-1-ium-1-yl]-phenyl-methyl] ester tetrafluoroborate Formula: C21H21BF4N2O2 MolecularWeight: 420.208253

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H21N2O2.BF4/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;2-1(3,4)5/h3-16,20H,1-2H3;/q+1;-1