3-aminocarbonylbenzene-1,2-diolate; N'-(3-azanylpropyl)butane-1,4-diamine; iron(3+)

Systemtic Name: 3-aminocarbonylbenzene-1,2-diolate; N'-(3-azanylpropyl)butane-1,4-diamine; iron(3+) Openeye Name: diferric; N'-(3-aminopropyl)butane-1,4-diamine; 3-carbamoylbenzene-1,2-diolate CAS Name: N'-(3-aminopropyl)butane-1,4-diamine; 3-carbamoylbenzene-1,2-diolate; iron(3+) IUPAC Name: N'-(3-aminopropyl)butane-1,4-diamine; 3-carbamoylbenzene-1,2-diolate; iron(3+) Traditional Name: diferric; 4-aminobutyl(3-aminopropyl)amine; 3-carbamoylbenzene-1,2-diolate Formula: C42H72Fe2N12O9 MolecularWeight: 1000.78608

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C(=C1)[O-])[O-])C(=O)N.C1=CC(=C(C(=C1)[O-])[O-])C(=O)N.C1=CC(=C(C(=C1)[O-])[O-])C(=O)N.C(CCNCCCN)CN.C(CCNCCCN)CN.C(CCNCCCN)CN.[Fe+3].[Fe+3]

Isomeric SMILES

C1=CC(=C(C(=C1)[O-])[O-])C(=O)N.C1=CC(=C(C(=C1)[O-])[O-])C(=O)N.C1=CC(=C(C(=C1)[O-])[O-])C(=O)N.C(CCNCCCN)CN.C(CCNCCCN)CN.C(CCNCCCN)CN.[Fe+3].[Fe+3]

InChI

InChI=1S/3C7H19N3.3C7H7NO3.2Fe/c3*8-4-1-2-6-10-7-3-5-9;3*8-7(11)4-2-1-3-5(9)6(4)10;;/h3*10H,1-9H2;3*1-3,9-10H,(H2,8,11);;/q;;;;;;2*+3/p-6