(E)-but-2-enedioic acid; octan-3-yl 2,6-dimethyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

Systemtic Name: (E)-but-2-enedioic acid; octan-3-yl 2,6-dimethyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate Openeye Name: 1-ethylhexyl 2,6-dimethyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate; fumaric acid CAS Name: (E)-2-butenedioic acid; 2,6-dimethyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid octan-3-yl ester IUPAC Name: (E)-but-2-enedioic acid; octan-3-yl 2,6-dimethyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate Traditional Name: 2,6-dimethyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid 1-ethylhexyl ester; fumaric acid Formula: C26H33N3O10 MolecularWeight: 547.55432

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(CC)OC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])[N+](=O)[O-])C)C.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCCCCC(CC)OC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])[N+](=O)[O-])C)C.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C22H29N3O6.C4H4O4/c1-5-7-8-12-18(6-2)31-22(26)19-14(3)23-15(4)21(25(29)30)20(19)16-10-9-11-17(13-16)24(27)28;5-3(6)1-2-4(7)8/h9-11,13,18,20,23H,5-8,12H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+