diethyl 2,6-dimethyl-4-[(E)-2-phenylethenyl]pyridin-1-ium-3,5-dicarboxylate; 2,4,6-trinitrophenolate

Systemtic Name: diethyl 2,6-dimethyl-4-[(E)-2-phenylethenyl]pyridin-1-ium-3,5-dicarboxylate; 2,4,6-trinitrophenolate Openeye Name: diethyl 2,6-dimethyl-4-[(E)-styryl]pyridin-1-ium-3,5-dicarboxylate; 2,4,6-trinitrophenolate CAS Name: 2,6-dimethyl-4-[(E)-2-phenylethenyl]pyridin-1-ium-3,5-dicarboxylic acid diethyl ester; 2,4,6-trinitrophenolate IUPAC Name: diethyl 2,6-dimethyl-4-[(E)-2-phenylethenyl]pyridin-1-ium-3,5-dicarboxylate; 2,4,6-trinitrophenolate Traditional Name: 2,6-dimethyl-4-[(E)-styryl]pyridin-1-ium-3,5-dicarboxylic acid diethyl ester picrate Formula: C27H26N4O11 MolecularWeight: 582.51554

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C([NH+]=C(C(=C1C=CC2=CC=CC=C2)C(=O)OCC)C)C.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1=C([NH+]=C(C(=C1/C=C/C2=CC=CC=C2)C(=O)OCC)C)C.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C21H23NO4.C6H3N3O7/c1-5-25-20(23)18-14(3)22-15(4)19(21(24)26-6-2)17(18)13-12-16-10-8-7-9-11-16;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h7-13H,5-6H2,1-4H3;1-2,10H/b13-12+;