(E)-but-2-enedioic acid; 1-ethyl-5-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydrobenzimidazole

Systemtic Name: (E)-but-2-enedioic acid; 1-ethyl-5-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydrobenzimidazole Openeye Name: 1-ethyl-5-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydrobenzimidazole; fumaric acid CAS Name: (E)-2-butenedioic acid; 1-ethyl-5-(4-methyl-1-piperazinyl)-4,5,6,7-tetrahydrobenzimidazole IUPAC Name: (E)-but-2-enedioic acid; 1-ethyl-5-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydrobenzimidazole Traditional Name: 1-ethyl-5-(4-methylpiperazino)-4,5,6,7-tetrahydrobenzimidazole; fumaric acid Formula: C48H68N8O20 MolecularWeight: 1077.09512

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C=NC2=C1CCC(C2)N3CCN(CC3)C.CCN1C=NC2=C1CCC(C2)N3CCN(CC3)C.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCN1C2=C(N=C1)CC(CC2)N3CCN(CC3)C.CCN1C2=C(N=C1)CC(CC2)N3CCN(CC3)C.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O.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/2C14H24N4.5C4H4O4/c2*1-3-17-11-15-13-10-12(4-5-14(13)17)18-8-6-16(2)7-9-18;5*5-3(6)1-2-4(7)8/h2*11-12H,3-10H2,1-2H3;5*1-2H,(H,5,6)(H,7,8)/b;;5*2-1+