(E)-but-2-enedioic acid; 2-(3-methyl-4-phenyl-piperazin-1-yl)-N-(3-nitrophenyl)ethanamide

Systemtic Name: (E)-but-2-enedioic acid; 2-(3-methyl-4-phenyl-piperazin-1-yl)-N-(3-nitrophenyl)ethanamide Openeye Name: fumaric acid; 2-(3-methyl-4-phenyl-piperazin-1-yl)-N-(3-nitrophenyl)acetamide CAS Name: (E)-2-butenedioic acid; 2-(3-methyl-4-phenyl-1-piperazinyl)-N-(3-nitrophenyl)acetamide IUPAC Name: (E)-but-2-enedioic acid; 2-(3-methyl-4-phenylpiperazin-1-yl)-N-(3-nitrophenyl)acetamide Traditional Name: fumaric acid; 2-(3-methyl-4-phenyl-piperazino)-N-(3-nitrophenyl)acetamide Formula: C27H30N4O11 MolecularWeight: 586.5473

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Descriptors Computed from Structure

Canonical SMILES:

CC1CN(CCN1C2=CC=CC=C2)CC(=O)NC3=CC(=CC=C3)[N+](=O)[O-].C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC1N(CCN(C1)CC(=O)NC2=CC(=CC=C2)[N+](=O)[O-])C3=CC=CC=C3.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C19H22N4O3.2C4H4O4/c1-15-13-21(10-11-22(15)17-7-3-2-4-8-17)14-19(24)20-16-6-5-9-18(12-16)23(25)26;2*5-3(6)1-2-4(7)8/h2-9,12,15H,10-11,13-14H2,1H3,(H,20,24);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+