2-[bis(1H-benzimidazol-2-ylmethyl)amino]ethanol; iron(3+); diazide

Systemtic Name: 2-[bis(1H-benzimidazol-2-ylmethyl)amino]ethanol; iron(3+); diazide Openeye Name: diferric 2-[bis(1H-benzimidazol-2-ylmethyl)amino]ethanol diazide CAS Name: 2-[bis(1H-benzimidazol-2-ylmethyl)amino]ethanol; iron(3+); diazide IUPAC Name: 2-[bis(1H-benzimidazol-2-ylmethyl)amino]ethanol; iron(3+); diazide Traditional Name: diferric 2-[bis(1H-benzimidazol-2-ylmethyl)amino]ethanol diazide Formula: C36H38Fe2N16O2+4 MolecularWeight: 838.48292

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)NC(=N2)CN(CCO)CC3=NC4=CC=CC=C4N3.C1=CC=C2C(=C1)NC(=N2)CN(CCO)CC3=NC4=CC=CC=C4N3.[N-]=[N+]=[N-].[N-]=[N+]=[N-].[Fe+3].[Fe+3]

Isomeric SMILES

C1=CC=C2C(=C1)NC(=N2)CN(CCO)CC3=NC4=CC=CC=C4N3.C1=CC=C2C(=C1)NC(=N2)CN(CCO)CC3=NC4=CC=CC=C4N3.[N-]=[N+]=[N-].[N-]=[N+]=[N-].[Fe+3].[Fe+3]

InChI

InChI=1S/2C18H19N5O.2Fe.2N3/c2*24-10-9-23(11-17-19-13-5-1-2-6-14(13)20-17)12-18-21-15-7-3-4-8-16(15)22-18;;;2*1-3-2/h2*1-8,24H,9-12H2,(H,19,20)(H,21,22);;;;/q;;2*+3;2*-1