2-[(2-carboxyphenyl)-(2-oxidanidyl-2-oxidanylidene-ethyl)amino]ethanoate; iron(3+)

Systemtic Name: 2-[(2-carboxyphenyl)-(2-oxidanidyl-2-oxidanylidene-ethyl)amino]ethanoate; iron(3+) Openeye Name: diferric 2-(2-carboxy-N-(2-oxido-2-oxo-ethyl)anilino)acetate CAS Name: 2-(2-carboxy-N-(2-oxido-2-oxoethyl)anilino)acetate; iron(3+) IUPAC Name: 2-(2-carboxy-N-(2-oxido-2-oxoethyl)anilino)acetate; iron(3+) Traditional Name: diferric 2-(2-carboxy-N-(2-keto-2-oxido-ethyl)anilino)acetate Formula: C33H27Fe2N3O18 MolecularWeight: 865.26678

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/3C11H11NO6.2Fe/c3*13-9(14)5-12(6-10(15)16)8-4-2-1-3-7(8)11(17)18;;/h3*1-4H,5-6H2,(H,13,14)(H,15,16)(H,17,18);;/q;;;2*+3/p-6