(E)-but-2-enedioic acid; 1-(2-ethoxyethyl)-2-[(4-ethylpiperazin-1-yl)methyl]benzimidazole

Systemtic Name: (E)-but-2-enedioic acid; 1-(2-ethoxyethyl)-2-[(4-ethylpiperazin-1-yl)methyl]benzimidazole Openeye Name: 1-(2-ethoxyethyl)-2-[(4-ethylpiperazin-1-yl)methyl]benzimidazole; fumaric acid CAS Name: (E)-2-butenedioic acid; 1-(2-ethoxyethyl)-2-[(4-ethyl-1-piperazinyl)methyl]benzimidazole IUPAC Name: (E)-but-2-enedioic acid; 1-(2-ethoxyethyl)-2-[(4-ethylpiperazin-1-yl)methyl]benzimidazole Traditional Name: 1-(2-ethoxyethyl)-2-[(4-ethylpiperazino)methyl]benzimidazole; fumaric acid Formula: C48H68N8O14 MolecularWeight: 981.09872

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Descriptors Computed from Structure

Canonical SMILES:

CCN1CCN(CC1)CC2=NC3=CC=CC=C3N2CCOCC.CCN1CCN(CC1)CC2=NC3=CC=CC=C3N2CCOCC.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCN1CCN(CC1)CC2=NC3=CC=CC=C3N2CCOCC.CCN1CCN(CC1)CC2=NC3=CC=CC=C3N2CCOCC.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/2C18H28N4O.3C4H4O4/c2*1-3-20-9-11-21(12-10-20)15-18-19-16-7-5-6-8-17(16)22(18)13-14-23-4-2;3*5-3(6)1-2-4(7)8/h2*5-8H,3-4,9-15H2,1-2H3;3*1-2H,(H,5,6)(H,7,8)/b;;3*2-1+