iron(3+); N'-[(3-methoxy-2-oxidaniumyl-5-phenyldiazenyl-phenyl)methylideneamino]carbamimidothioate

Systemtic Name: iron(3+); N'-[(3-methoxy-2-oxidaniumyl-5-phenyldiazenyl-phenyl)methylideneamino]carbamimidothioate Openeye Name: ferric N'-[(3-methoxy-2-oxonio-5-phenylazo-phenyl)methyleneamino]carbamimidothioate CAS Name: iron(3+); N'-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]carbamimidothioate IUPAC Name: iron(3+); N'-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]carbamimidothioate Traditional Name: ferric N'-[(3-methoxy-2-oxonio-5-phenylazo-benzylidene)amino]carbamimidothioate Formula: C30H30FeN10O4S2+3 MolecularWeight: 714.5988

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=CC(=C1)N=NC2=CC=CC=C2)C=NN=C(N)[S-])[OH2+].COC1=C(C(=CC(=C1)N=NC2=CC=CC=C2)C=NN=C(N)[S-])[OH2+].[Fe+3]

Isomeric SMILES

COC1=C(C(=CC(=C1)N=NC2=CC=CC=C2)C=NN=C(N)[S-])[OH2+].COC1=C(C(=CC(=C1)N=NC2=CC=CC=C2)C=NN=C(N)[S-])[OH2+].[Fe+3]

InChI

InChI=1S/2C15H15N5O2S.Fe/c2*1-22-13-8-12(19-18-11-5-3-2-4-6-11)7-10(14(13)21)9-17-20-15(16)23;/h2*2-9,21H,1H3,(H3,16,20,23);/q;;+3