ethanedioate; 6-(1-imidazol-1-ylethyl)-1-oxidanyl-2-phenyl-benzimidazole

Systemtic Name: ethanedioate; 6-(1-imidazol-1-ylethyl)-1-oxidanyl-2-phenyl-benzimidazole Openeye Name: 1-hydroxy-6-(1-imidazol-1-ylethyl)-2-phenyl-benzimidazole; oxalate CAS Name: 1-hydroxy-6-[1-(1-imidazolyl)ethyl]-2-phenylbenzimidazole; oxalate IUPAC Name: 1-hydroxy-6-(1-imidazol-1-ylethyl)-2-phenylbenzimidazole; oxalate Traditional Name: 1-hydroxy-6-(1-imidazol-1-ylethyl)-2-phenyl-benzimidazole; oxalate Formula: C42H32N8O14-6 MolecularWeight: 872.74868

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC2=C(C=C1)N=C(N2O)C3=CC=CC=C3)N4C=CN=C4.CC(C1=CC2=C(C=C1)N=C(N2O)C3=CC=CC=C3)N4C=CN=C4.C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-]

Isomeric SMILES

CC(C1=CC2=C(C=C1)N=C(N2O)C3=CC=CC=C3)N4C=CN=C4.CC(C1=CC2=C(C=C1)N=C(N2O)C3=CC=CC=C3)N4C=CN=C4.C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-]

InChI

InChI=1S/2C18H16N4O.3C2H2O4/c2*1-13(21-10-9-19-12-21)15-7-8-16-17(11-15)22(23)18(20-16)14-5-3-2-4-6-14;3*3-1(4)2(5)6/h2*2-13,23H,1H3;3*(H,3,4)(H,5,6)/p-6