tetrapotassium 2-[(4Z)-4-[(2E,4E)-5-[5-ethoxycarbonyl-2-(5-oxidanidylperoxysulfanyl-2-sulfonato-phenyl)-3-oxidanylidene-1H-pyrazol-4-yl]penta-2,4-dienylidene]-3-ethynoxycarbonyl-5-oxidanylidene-pyrazol-1-yl]-4-sulfinatooxy-benzenesulfonate

Systemtic Name: tetrapotassium 2-[(4Z)-4-[(2E,4E)-5-[5-ethoxycarbonyl-2-(5-oxidanidylperoxysulfanyl-2-sulfonato-phenyl)-3-oxidanylidene-1H-pyrazol-4-yl]penta-2,4-dienylidene]-3-ethynoxycarbonyl-5-oxidanylidene-pyrazol-1-yl]-4-sulfinatooxy-benzenesulfonate Openeye Name: tetrapotassium 2-[(4Z)-4-[(2E,4E)-5-[5-ethoxycarbonyl-2-(5-oxidoperoxysulfanyl-2-sulfonato-phenyl)-3-oxo-1H-pyrazol-4-yl]penta-2,4-dienylidene]-3-ethynoxycarbonyl-5-oxo-pyrazol-1-yl]-4-sulfinatooxy-benzenesulfonate CAS Name: tetrapotassium 2-[(4Z)-4-[(2E,4E)-5-[5-ethoxycarbonyl-2-[5-(oxidodioxythio)-2-sulfonatophenyl]-3-oxo-1H-pyrazol-4-yl]penta-2,4-dienylidene]-3-[ethynoxy(oxo)methyl]-5-oxo-1-pyrazolyl]-4-sulfinatooxybenzenesulfonate IUPAC Name: tetrapotassium 2-[(4Z)-4-[(2E,4E)-5-[5-ethoxycarbonyl-2-(5-oxidoperoxysulfanyl-2-sulfonatophenyl)-3-oxo-1H-pyrazol-4-yl]penta-2,4-dienylidene]-3-ethynoxycarbonyl-5-oxopyrazol-1-yl]-4-sulfinatooxybenzenesulfonate Traditional Name: tetrapotassium 2-[(4Z)-4-[(2E,4E)-5-[3-carbethoxy-5-keto-1-[5-(oxidoperoxythio)-2-sulfonato-phenyl]-3-pyrazolin-4-yl]penta-2,4-dienylidene]-3-ethynoxycarbonyl-5-keto-2-pyrazolin-1-yl]-4-sulfito-besylate Formula: C29H18K4N4O18S4 MolecularWeight: 995.12242

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C(=O)N(N1)C2=C(C=CC(=C2)SOO[O-])S(=O)(=O)[O-])C=CC=CC=C3C(=NN(C3=O)C4=C(C=CC(=C4)OS(=O)[O-])S(=O)(=O)[O-])C(=O)OC#C.[K+].[K+].[K+].[K+]

Isomeric SMILES

CCOC(=O)C1=C(C(=O)N(N1)C2=C(C=CC(=C2)SOO[O-])S(=O)(=O)[O-])/C=C/C=C/C=C\3/C(=NN(C3=O)C4=C(C=CC(=C4)OS(=O)[O-])S(=O)(=O)[O-])C(=O)OC#C.[K+].[K+].[K+].[K+]

InChI

InChI=1S/C29H22N4O18S4.4K/c1-3-47-28(36)24-18(26(34)32(30-24)20-14-16(49-53(39)40)10-12-22(20)54(41,42)43)8-6-5-7-9-19-25(29(37)48-4-2)31-33(27(19)35)21-15-17(52-51-50-38)11-13-23(21)55(44,45)46;;;;/h1,5-15,31,38H,4H2,2H3,(H,39,40)(H,41,42,43)(H,44,45,46);;;;/q;4*+1/p-4/b6-5+,9-7+,18-8-;;;;