(E)-but-2-enedioic acid; 5-nitro-1-(phenylmethyl)-2-piperazin-1-yl-benzimidazole

Systemtic Name: (E)-but-2-enedioic acid; 5-nitro-1-(phenylmethyl)-2-piperazin-1-yl-benzimidazole Openeye Name: 1-benzyl-5-nitro-2-piperazin-1-yl-benzimidazole; fumaric acid CAS Name: (E)-2-butenedioic acid; 5-nitro-1-(phenylmethyl)-2-(1-piperazinyl)benzimidazole IUPAC Name: 1-benzyl-5-nitro-2-piperazin-1-ylbenzimidazole; (E)-but-2-enedioic acid Traditional Name: 1-benzyl-5-nitro-2-piperazino-benzimidazole; fumaric acid Formula: C22H23N5O6 MolecularWeight: 453.44792

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1)C2=NC3=C(N2CC4=CC=CC=C4)C=CC(=C3)[N+](=O)[O-].C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1CN(CCN1)C2=NC3=C(N2CC4=CC=CC=C4)C=CC(=C3)[N+](=O)[O-].C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C18H19N5O2.C4H4O4/c24-23(25)15-6-7-17-16(12-15)20-18(21-10-8-19-9-11-21)22(17)13-14-4-2-1-3-5-14;5-3(6)1-2-4(7)8/h1-7,12,19H,8-11,13H2;1-2H,(H,5,6)(H,7,8)/b;2-1+