2-(2-hydroxyphenyl)-2-[2-[[1-(2-hydroxyphenyl)-2-oxidanidyl-2-oxidanylidene-ethyl]amino]ethylamino]ethanoate; iron(3+)

Systemtic Name: 2-(2-hydroxyphenyl)-2-[2-[[1-(2-hydroxyphenyl)-2-oxidanidyl-2-oxidanylidene-ethyl]amino]ethylamino]ethanoate; iron(3+) Openeye Name: diferric 2-(2-hydroxyphenyl)-2-[2-[[1-(2-hydroxyphenyl)-2-oxido-2-oxo-ethyl]amino]ethylamino]acetate CAS Name: 2-(2-hydroxyphenyl)-2-[2-[[1-(2-hydroxyphenyl)-2-oxido-2-oxoethyl]amino]ethylamino]acetate; iron(3+) IUPAC Name: 2-(2-hydroxyphenyl)-2-[2-[[1-(2-hydroxyphenyl)-2-oxido-2-oxoethyl]amino]ethylamino]acetate; iron(3+) Traditional Name: diferric 2-(2-hydroxyphenyl)-2-[2-[[1-(2-hydroxyphenyl)-2-keto-2-oxido-ethyl]amino]ethylamino]acetate Formula: C54H54Fe2N6O18 MolecularWeight: 1186.72596

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)C(C(=O)[O-])NCCNC(C2=CC=CC=C2O)C(=O)[O-])O.C1=CC=C(C(=C1)C(C(=O)[O-])NCCNC(C2=CC=CC=C2O)C(=O)[O-])O.C1=CC=C(C(=C1)C(C(=O)[O-])NCCNC(C2=CC=CC=C2O)C(=O)[O-])O.[Fe+3].[Fe+3]

Isomeric SMILES

C1=CC=C(C(=C1)C(C(=O)[O-])NCCNC(C2=CC=CC=C2O)C(=O)[O-])O.C1=CC=C(C(=C1)C(C(=O)[O-])NCCNC(C2=CC=CC=C2O)C(=O)[O-])O.C1=CC=C(C(=C1)C(C(=O)[O-])NCCNC(C2=CC=CC=C2O)C(=O)[O-])O.[Fe+3].[Fe+3]

InChI

InChI=1S/3C18H20N2O6.2Fe/c3*21-13-7-3-1-5-11(13)15(17(23)24)19-9-10-20-16(18(25)26)12-6-2-4-8-14(12)22;;/h3*1-8,15-16,19-22H,9-10H2,(H,23,24)(H,25,26);;/q;;;2*+3/p-6