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

Systemtic Name: disodium 2-(5-butyl-3-oxidanylidene-1H-pyrazol-2-yl)benzene-1,4-disulfonate Openeye Name: disodium 2-(5-butyl-3-oxo-1H-pyrazol-2-yl)benzene-1,4-disulfonate CAS Name: disodium 2-(5-butyl-3-oxo-1H-pyrazol-2-yl)benzene-1,4-disulfonate IUPAC Name: disodium 2-(5-butyl-3-oxo-1H-pyrazol-2-yl)benzene-1,4-disulfonate Traditional Name: disodium 2-(3-butyl-5-keto-3-pyrazolin-1-yl)benzene-1,4-disulfonate Formula: C13H14N2Na2O7S2 MolecularWeight: 420.369

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC(=O)N(N1)C2=C(C=CC(=C2)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

Isomeric SMILES

CCCCC1=CC(=O)N(N1)C2=C(C=CC(=C2)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C13H16N2O7S2.2Na/c1-2-3-4-9-7-13(16)15(14-9)11-8-10(23(17,18)19)5-6-12(11)24(20,21)22;;/h5-8,14H,2-4H2,1H3,(H,17,18,19)(H,20,21,22);;/q;2*+1/p-2