(E)-but-2-enedioic acid; 2-(4-methyl-1,4-diazepan-1-yl)-1-(2-phenoxyethyl)benzimidazole

Systemtic Name: (E)-but-2-enedioic acid; 2-(4-methyl-1,4-diazepan-1-yl)-1-(2-phenoxyethyl)benzimidazole Openeye Name: fumaric acid; 2-(4-methyl-1,4-diazepan-1-yl)-1-(2-phenoxyethyl)benzimidazole CAS Name: (E)-2-butenedioic acid; 2-(4-methyl-1,4-diazepan-1-yl)-1-(2-phenoxyethyl)benzimidazole IUPAC Name: (E)-but-2-enedioic acid; 2-(4-methyl-1,4-diazepan-1-yl)-1-(2-phenoxyethyl)benzimidazole Traditional Name: fumaric acid; 2-(4-methyl-1,4-diazepan-1-yl)-1-(2-phenoxyethyl)benzimidazole Formula: C29H34N4O9 MolecularWeight: 582.60166

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCCN(CC1)C2=NC3=CC=CC=C3N2CCOC4=CC=CC=C4.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CN1CCN(CCC1)C2=NC3=CC=CC=C3N2CCOC4=CC=CC=C4.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C21H26N4O.2C4H4O4/c1-23-12-7-13-24(15-14-23)21-22-19-10-5-6-11-20(19)25(21)16-17-26-18-8-3-2-4-9-18;2*5-3(6)1-2-4(7)8/h2-6,8-11H,7,12-17H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+