disodium 2-(5-hexyl-3-oxidanylidene-1H-pyrazol-2-yl)-5-methyl-benzene-1,4-disulfonic acid

Systemtic Name: disodium 2-(5-hexyl-3-oxidanylidene-1H-pyrazol-2-yl)-5-methyl-benzene-1,4-disulfonic acid Openeye Name: disodium 2-(5-hexyl-3-oxo-1H-pyrazol-2-yl)-5-methyl-benzene-1,4-disulfonic acid CAS Name: disodium 2-(5-hexyl-3-oxo-1H-pyrazol-2-yl)-5-methylbenzene-1,4-disulfonic acid IUPAC Name: disodium 2-(5-hexyl-3-oxo-1H-pyrazol-2-yl)-5-methylbenzene-1,4-disulfonic acid Traditional Name: disodium 2-(3-hexyl-5-keto-3-pyrazolin-1-yl)-5-methyl-benzene-1,4-disulfonic acid Formula: C16H22N2Na2O7S2+2 MolecularWeight: 464.46462

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=CC(=O)N(N1)C2=C(C=C(C(=C2)S(=O)(=O)O)C)S(=O)(=O)O.[Na+].[Na+]

Isomeric SMILES

CCCCCCC1=CC(=O)N(N1)C2=C(C=C(C(=C2)S(=O)(=O)O)C)S(=O)(=O)O.[Na+].[Na+]

InChI

InChI=1S/C16H22N2O7S2.2Na/c1-3-4-5-6-7-12-9-16(19)18(17-12)13-10-14(26(20,21)22)11(2)8-15(13)27(23,24)25;;/h8-10,17H,3-7H2,1-2H3,(H,20,21,22)(H,23,24,25);;/q;2*+1