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

Systemtic Name: (E)-but-2-enedioic acid; 2-(4-methylpiperazin-1-yl)-1-(2-prop-2-ynoxyethyl)benzimidazole Openeye Name: fumaric acid; 2-(4-methylpiperazin-1-yl)-1-(2-prop-2-ynoxyethyl)benzimidazole CAS Name: (E)-2-butenedioic acid; 2-(4-methyl-1-piperazinyl)-1-(2-prop-2-ynoxyethyl)benzimidazole IUPAC Name: (E)-but-2-enedioic acid; 2-(4-methylpiperazin-1-yl)-1-(2-prop-2-ynoxyethyl)benzimidazole Traditional Name: fumaric acid; 2-(4-methylpiperazino)-1-(2-propargyloxyethyl)benzimidazole Formula: C46H56N8O14 MolecularWeight: 944.98204

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)C2=NC3=CC=CC=C3N2CCOCC#C.CN1CCN(CC1)C2=NC3=CC=CC=C3N2CCOCC#C.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=C3N2CCOCC#C.CN1CCN(CC1)C2=NC3=CC=CC=C3N2CCOCC#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

InChI

InChI=1S/2C17H22N4O.3C4H4O4/c2*1-3-13-22-14-12-21-16-7-5-4-6-15(16)18-17(21)20-10-8-19(2)9-11-20;3*5-3(6)1-2-4(7)8/h2*1,4-7H,8-14H2,2H3;3*1-2H,(H,5,6)(H,7,8)/b;;3*2-1+