disodium 8-[(2Z)-2-[5-azanylidene-3-tert-butyl-1-(2-oxidanidylperoxysulfanylethynyl)pyrazol-4-ylidene]hydrazinyl]quinoline-5-sulfonate

Systemtic Name: disodium 8-[(2Z)-2-[5-azanylidene-3-tert-butyl-1-(2-oxidanidylperoxysulfanylethynyl)pyrazol-4-ylidene]hydrazinyl]quinoline-5-sulfonate Openeye Name: disodium 8-[(2Z)-2-[3-tert-butyl-5-imino-1-(2-oxidoperoxysulfanylethynyl)pyrazol-4-ylidene]hydrazino]quinoline-5-sulfonate CAS Name: disodium 8-[(2Z)-2-[3-tert-butyl-5-imino-1-[2-(oxidodioxythio)ethynyl]-4-pyrazolylidene]hydrazinyl]-5-quinolinesulfonate IUPAC Name: disodium 8-[(2Z)-2-[3-tert-butyl-5-imino-1-(2-oxidoperoxysulfanylethynyl)pyrazol-4-ylidene]hydrazinyl]quinoline-5-sulfonate Traditional Name: disodium 8-[(N'Z)-N'-[3-tert-butyl-5-imino-1-[2-(oxidoperoxythio)ethynyl]-2-pyrazolin-4-ylidene]hydrazino]quinoline-5-sulfonate Formula: C18H16N6Na2O6S2 MolecularWeight: 522.46578

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=NN(C(=N)C1=NNC2=C3C(=C(C=C2)S(=O)(=O)[O-])C=CC=N3)C#CSOO[O-].[Na+].[Na+]

Isomeric SMILES

CC(C)(C)C\1=NN(C(=N)/C1=N\NC2=C3C(=C(C=C2)S(=O)(=O)[O-])C=CC=N3)C#CSOO[O-].[Na+].[Na+]

InChI

InChI=1S/C18H18N6O6S2.2Na/c1-18(2,3)16-15(17(19)24(23-16)9-10-31-30-29-25)22-21-12-6-7-13(32(26,27)28)11-5-4-8-20-14(11)12;;/h4-8,19,21,25H,1-3H3,(H,26,27,28);;/q;2*+1/p-2/b19-17?,22-15-;;