(E)-but-2-enedioic acid; 2-(1,4-diazepan-1-ylmethyl)-1-(2-ethoxyethyl)benzimidazole

Systemtic Name: (E)-but-2-enedioic acid; 2-(1,4-diazepan-1-ylmethyl)-1-(2-ethoxyethyl)benzimidazole Openeye Name: 2-(1,4-diazepan-1-ylmethyl)-1-(2-ethoxyethyl)benzimidazole; fumaric acid CAS Name: (E)-2-butenedioic acid; 2-(1,4-diazepan-1-ylmethyl)-1-(2-ethoxyethyl)benzimidazole IUPAC Name: (E)-but-2-enedioic acid; 2-(1,4-diazepan-1-ylmethyl)-1-(2-ethoxyethyl)benzimidazole Traditional Name: 2-(1,4-diazepan-1-ylmethyl)-1-(2-ethoxyethyl)benzimidazole; fumaric acid Formula: C46H64N8O14 MolecularWeight: 953.04556

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Descriptors Computed from Structure

Canonical SMILES:

CCOCCN1C2=CC=CC=C2N=C1CN3CCCNCC3.CCOCCN1C2=CC=CC=C2N=C1CN3CCCNCC3.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCOCCN1C(=NC2=CC=CC=C12)CN3CCNCCC3.CCOCCN1C(=NC2=CC=CC=C12)CN3CCNCCC3.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/2C17H26N4O.3C4H4O4/c2*1-2-22-13-12-21-16-7-4-3-6-15(16)19-17(21)14-20-10-5-8-18-9-11-20;3*5-3(6)1-2-4(7)8/h2*3-4,6-7,18H,2,5,8-14H2,1H3;3*1-2H,(H,5,6)(H,7,8)/b;;3*2-1+