disodium 2-[5-(2-methylbutan-2-yl)-3-oxidanylidene-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid

Systemtic Name: disodium 2-[5-(2-methylbutan-2-yl)-3-oxidanylidene-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid Openeye Name: disodium 2-[5-(1,1-dimethylpropyl)-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid CAS Name: disodium 2-[5-(2-methylbutan-2-yl)-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid IUPAC Name: disodium 2-[5-(2-methylbutan-2-yl)-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid Traditional Name: disodium 2-(3-tert-amyl-5-keto-3-pyrazolin-1-yl)benzene-1,4-disulfonic acid Formula: C14H18N2Na2O7S2+2 MolecularWeight: 436.41146

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)(C)C1=CC(=O)N(N1)C2=C(C=CC(=C2)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+]

Isomeric SMILES

CCC(C)(C)C1=CC(=O)N(N1)C2=C(C=CC(=C2)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+]

InChI

InChI=1S/C14H18N2O7S2.2Na/c1-4-14(2,3)12-8-13(17)16(15-12)10-7-9(24(18,19)20)5-6-11(10)25(21,22)23;;/h5-8,15H,4H2,1-3H3,(H,18,19,20)(H,21,22,23);;/q;2*+1