disodium 2-(5-tert-butyl-3-oxidanylidene-1H-pyrazol-2-yl)-5-methyl-benzene-1,4-disulfonate

Systemtic Name: disodium 2-(5-tert-butyl-3-oxidanylidene-1H-pyrazol-2-yl)-5-methyl-benzene-1,4-disulfonate Openeye Name: disodium 2-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)-5-methyl-benzene-1,4-disulfonate CAS Name: disodium 2-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)-5-methylbenzene-1,4-disulfonate IUPAC Name: disodium 2-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)-5-methylbenzene-1,4-disulfonate Traditional Name: disodium 2-(3-tert-butyl-5-keto-3-pyrazolin-1-yl)-5-methyl-benzene-1,4-disulfonate Formula: C14H16N2Na2O7S2 MolecularWeight: 434.39558

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1S(=O)(=O)[O-])N2C(=O)C=C(N2)C(C)(C)C)S(=O)(=O)[O-].[Na+].[Na+]

Isomeric SMILES

CC1=CC(=C(C=C1S(=O)(=O)[O-])N2C(=O)C=C(N2)C(C)(C)C)S(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C14H18N2O7S2.2Na/c1-8-5-11(25(21,22)23)9(6-10(8)24(18,19)20)16-13(17)7-12(15-16)14(2,3)4;;/h5-7,15H,1-4H3,(H,18,19,20)(H,21,22,23);;/q;2*+1/p-2