iron; (3E)-4-oxidanylidene-3-[(2-oxidanyl-5-sulfo-phenyl)hydrazinylidene]-7-phenylazanyl-naphthalene-2-sulfonic acid

Systemtic Name: iron; (3E)-4-oxidanylidene-3-[(2-oxidanyl-5-sulfo-phenyl)hydrazinylidene]-7-phenylazanyl-naphthalene-2-sulfonic acid Openeye Name: (3E)-7-anilino-3-[(2-hydroxy-5-sulfo-phenyl)hydrazono]-4-oxo-naphthalene-2-sulfonic acid; iron CAS Name: (3E)-7-anilino-3-[(2-hydroxy-5-sulfophenyl)hydrazinylidene]-4-oxo-2-naphthalenesulfonic acid; iron IUPAC Name: (3E)-7-anilino-3-[(2-hydroxy-5-sulfophenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid; iron Traditional Name: (3E)-7-anilino-3-[(2-hydroxy-5-sulfo-phenyl)hydrazono]-4-keto-naphthalene-2-sulfonic acid; iron Formula: C44H34FeN6O16S4 MolecularWeight: 1086.87636

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)NC2=CC3=C(C=C2)C(=O)C(=NNC4=C(C=CC(=C4)S(=O)(=O)O)O)C(=C3)S(=O)(=O)O.C1=CC=C(C=C1)NC2=CC3=C(C=C2)C(=O)C(=NNC4=C(C=CC(=C4)S(=O)(=O)O)O)C(=C3)S(=O)(=O)O.[Fe]

Isomeric SMILES

C1=CC=C(C=C1)NC2=CC3=C(C(=O)/C(=N\NC4=C(C=CC(=C4)S(=O)(=O)O)O)/C(=C3)S(=O)(=O)O)C=C2.C1=CC=C(C=C1)NC2=CC3=C(C(=O)/C(=N\NC4=C(C=CC(=C4)S(=O)(=O)O)O)/C(=C3)S(=O)(=O)O)C=C2.[Fe]

InChI

InChI=1S/2C22H17N3O8S2.Fe/c2*26-19-9-7-16(34(28,29)30)12-18(19)24-25-21-20(35(31,32)33)11-13-10-15(6-8-17(13)22(21)27)23-14-4-2-1-3-5-14;/h2*1-12,23-24,26H,(H,28,29,30)(H,31,32,33);/b2*25-21-;