diethyl 4-phenyl-1-pyrimidin-2-yl-pyridin-1-ium-2,6-dicarboxylate tetrafluoroborate

Systemtic Name: diethyl 4-phenyl-1-pyrimidin-2-yl-pyridin-1-ium-2,6-dicarboxylate tetrafluoroborate Openeye Name: diethyl 4-phenyl-1-pyrimidin-2-yl-pyridin-1-ium-2,6-dicarboxylate tetrafluoroborate CAS Name: 4-phenyl-1-(2-pyrimidinyl)pyridin-1-ium-2,6-dicarboxylic acid diethyl ester tetrafluoroborate IUPAC Name: diethyl 4-phenyl-1-pyrimidin-2-ylpyridin-1-ium-2,6-dicarboxylate tetrafluoroborate Traditional Name: 4-phenyl-1-(2-pyrimidyl)pyridin-1-ium-2,6-dicarboxylic acid diethyl ester tetrafluoroborate Formula: C21H20BF4N3O4 MolecularWeight: 465.205813

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Descriptors Computed from Structure

Canonical SMILES:

[B-](F)(F)(F)F.CCOC(=O)C1=CC(=CC(=[N+]1C2=NC=CC=N2)C(=O)OCC)C3=CC=CC=C3

Isomeric SMILES

[B-](F)(F)(F)F.CCOC(=O)C1=CC(=CC(=[N+]1C2=NC=CC=N2)C(=O)OCC)C3=CC=CC=C3

InChI

InChI=1S/C21H20N3O4.BF4/c1-3-27-19(25)17-13-16(15-9-6-5-7-10-15)14-18(20(26)28-4-2)24(17)21-22-11-8-12-23-21;2-1(3,4)5/h5-14H,3-4H2,1-2H3;/q+1;-1