1,3-bis[bis(1H-benzimidazol-2-ylmethyl)amino]propan-2-ol; iron(3+); hydroxide; tetranitrate

Systemtic Name: 1,3-bis[bis(1H-benzimidazol-2-ylmethyl)amino]propan-2-ol; iron(3+); hydroxide; tetranitrate Openeye Name: diferric 1,3-bis[bis(1H-benzimidazol-2-ylmethyl)amino]propan-2-ol hydroxide tetranitrate CAS Name: 1,3-bis[bis(1H-benzimidazol-2-ylmethyl)amino]-2-propanol; iron(3+); hydroxide; tetranitrate IUPAC Name: 1,3-bis[bis(1H-benzimidazol-2-ylmethyl)amino]propan-2-ol; iron(3+); hydroxide; tetranitrate Traditional Name: diferric 1,3-bis[bis(1H-benzimidazol-2-ylmethyl)amino]propan-2-ol hydroxide tetranitrate Formula: C35H35Fe2N14O14+ MolecularWeight: 987.4278

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)NC(=N2)CN(CC3=NC4=CC=CC=C4N3)CC(CN(CC5=NC6=CC=CC=C6N5)CC7=NC8=CC=CC=C8N7)O.[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[OH-].[Fe+3].[Fe+3]

Isomeric SMILES

C1=CC=C2C(=C1)NC(=N2)CN(CC3=NC4=CC=CC=C4N3)CC(CN(CC5=NC6=CC=CC=C6N5)CC7=NC8=CC=CC=C8N7)O.[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[OH-].[Fe+3].[Fe+3]

InChI

InChI=1S/C35H34N10O.2Fe.4NO3.H2O/c46-23(17-44(19-32-36-24-9-1-2-10-25(24)37-32)20-33-38-26-11-3-4-12-27(26)39-33)18-45(21-34-40-28-13-5-6-14-29(28)41-34)22-35-42-30-15-7-8-16-31(30)43-35;;;4*2-1(3)4;/h1-16,23,46H,17-22H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43);;;;;;;1H2/q;2*+3;4*-1;/p-1