ethanedioate; 6-(1-imidazol-1-ylpentyl)-1H-benzimidazole

Systemtic Name: ethanedioate; 6-(1-imidazol-1-ylpentyl)-1H-benzimidazole Openeye Name: 6-(1-imidazol-1-ylpentyl)-1H-benzimidazole; oxalate CAS Name: 6-[1-(1-imidazolyl)pentyl]-1H-benzimidazole; oxalate IUPAC Name: 6-(1-imidazol-1-ylpentyl)-1H-benzimidazole; oxalate Traditional Name: 6-(1-imidazol-1-ylpentyl)-1H-benzimidazole; oxalate Formula: C36H36N8O12-6 MolecularWeight: 772.71744

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C1=CC2=C(C=C1)N=CN2)N3C=CN=C3.CCCCC(C1=CC2=C(C=C1)N=CN2)N3C=CN=C3.C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-]

Isomeric SMILES

CCCCC(C1=CC2=C(C=C1)N=CN2)N3C=CN=C3.CCCCC(C1=CC2=C(C=C1)N=CN2)N3C=CN=C3.C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-]

InChI

InChI=1S/2C15H18N4.3C2H2O4/c2*1-2-3-4-15(19-8-7-16-11-19)12-5-6-13-14(9-12)18-10-17-13;3*3-1(4)2(5)6/h2*5-11,15H,2-4H2,1H3,(H,17,18);3*(H,3,4)(H,5,6)/p-6