(E)-but-2-enedioic acid; 2-(4-methylpiperazin-1-yl)-1-(2-phenoxyethyl)benzimidazole

Systemtic Name: (E)-but-2-enedioic acid; 2-(4-methylpiperazin-1-yl)-1-(2-phenoxyethyl)benzimidazole Openeye Name: fumaric acid; 2-(4-methylpiperazin-1-yl)-1-(2-phenoxyethyl)benzimidazole CAS Name: (E)-2-butenedioic acid; 2-(4-methyl-1-piperazinyl)-1-(2-phenoxyethyl)benzimidazole IUPAC Name: (E)-but-2-enedioic acid; 2-(4-methylpiperazin-1-yl)-1-(2-phenoxyethyl)benzimidazole Traditional Name: fumaric acid; 2-(4-methylpiperazino)-1-(2-phenoxyethyl)benzimidazole Formula: C52H60N8O14 MolecularWeight: 1021.078

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)C2=NC3=CC=CC=C3N2CCOC4=CC=CC=C4.CN1CCN(CC1)C2=NC3=CC=CC=C3N2CCOC4=CC=CC=C4.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CN1CCN(CC1)C2=NC3=CC=CC=C3N2CCOC4=CC=CC=C4.CN1CCN(CC1)C2=NC3=CC=CC=C3N2CCOC4=CC=CC=C4.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/2C20H24N4O.3C4H4O4/c2*1-22-11-13-23(14-12-22)20-21-18-9-5-6-10-19(18)24(20)15-16-25-17-7-3-2-4-8-17;3*5-3(6)1-2-4(7)8/h2*2-10H,11-16H2,1H3;3*1-2H,(H,5,6)(H,7,8)/b;;3*2-1+