(E)-but-2-enedioate; 6-[(3-chlorophenyl)-imidazol-1-yl-methyl]-1H-benzimidazole

Systemtic Name: (E)-but-2-enedioate; 6-[(3-chlorophenyl)-imidazol-1-yl-methyl]-1H-benzimidazole Openeye Name: (E)-but-2-enedioate; 6-[(3-chlorophenyl)-imidazol-1-yl-methyl]-1H-benzimidazole CAS Name: (E)-2-butenedioate; 6-[(3-chlorophenyl)-(1-imidazolyl)methyl]-1H-benzimidazole IUPAC Name: (E)-but-2-enedioate; 6-[(3-chlorophenyl)-imidazol-1-ylmethyl]-1H-benzimidazole Traditional Name: 6-[(3-chlorophenyl)-imidazol-1-yl-methyl]-1H-benzimidazole trifumarate Formula: C46H32Cl2N8O12-6 MolecularWeight: 959.69868

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)Cl)C(C2=CC3=C(C=C2)N=CN3)N4C=CN=C4.C1=CC(=CC(=C1)Cl)C(C2=CC3=C(C=C2)N=CN3)N4C=CN=C4.C(=CC(=O)[O-])C(=O)[O-].C(=CC(=O)[O-])C(=O)[O-].C(=CC(=O)[O-])C(=O)[O-]

Isomeric SMILES

C1=CC(=CC(=C1)Cl)C(N2C=NC=C2)C3=CC4=C(N=CN4)C=C3.C1=CC(=CC(=C1)Cl)C(N2C=NC=C2)C3=CC4=C(N=CN4)C=C3.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/2C17H13ClN4.3C4H4O4/c2*18-14-3-1-2-12(8-14)17(22-7-6-19-11-22)13-4-5-15-16(9-13)21-10-20-15;3*5-3(6)1-2-4(7)8/h2*1-11,17H,(H,20,21);3*1-2H,(H,5,6)(H,7,8)/p-6/b;;3*2-1+