disodium 3-[(2Z)-2-[5-azanylidene-3-tert-butyl-1-(2-oxidanidylperoxysulfanylethynyl)pyrazol-4-ylidene]hydrazinyl]-1,2-benzoxazole-6-sulfonate

Systemtic Name: disodium 3-[(2Z)-2-[5-azanylidene-3-tert-butyl-1-(2-oxidanidylperoxysulfanylethynyl)pyrazol-4-ylidene]hydrazinyl]-1,2-benzoxazole-6-sulfonate Openeye Name: disodium 3-[(2Z)-2-[3-tert-butyl-5-imino-1-(2-oxidoperoxysulfanylethynyl)pyrazol-4-ylidene]hydrazino]-1,2-benzoxazole-6-sulfonate CAS Name: disodium 3-[(2Z)-2-[3-tert-butyl-5-imino-1-[2-(oxidodioxythio)ethynyl]-4-pyrazolylidene]hydrazinyl]-1,2-benzoxazole-6-sulfonate IUPAC Name: disodium 3-[(2Z)-2-[3-tert-butyl-5-imino-1-(2-oxidoperoxysulfanylethynyl)pyrazol-4-ylidene]hydrazinyl]-1,2-benzoxazole-6-sulfonate Traditional Name: disodium 3-[(N'Z)-N'-[3-tert-butyl-5-imino-1-[2-(oxidoperoxythio)ethynyl]-2-pyrazolin-4-ylidene]hydrazino]indoxazene-6-sulfonate Formula: C16H14N6Na2O7S2 MolecularWeight: 512.4279

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=NN(C(=N)C1=NNC2=NOC3=C2C=CC(=C3)S(=O)(=O)[O-])C#CSOO[O-].[Na+].[Na+]

Isomeric SMILES

CC(C)(C)C\1=NN(C(=N)/C1=N\NC2=NOC3=C2C=CC(=C3)S(=O)(=O)[O-])C#CSOO[O-].[Na+].[Na+]

InChI

InChI=1S/C16H16N6O7S2.2Na/c1-16(2,3)13-12(14(17)22(20-13)6-7-30-29-28-23)18-19-15-10-5-4-9(31(24,25)26)8-11(10)27-21-15;;/h4-5,8,17,23H,1-3H3,(H,19,21)(H,24,25,26);;/q;2*+1/p-2/b17-14?,18-12-;;