chromium; 2-[[(4R)-3-methyl-1-(2-methyl-4-sulfo-phenyl)-5-oxidanylidene-4H-pyrazol-2-ium-4-yl]diazenyl]-4-sulfo-benzoic acid; hydrate

Systemtic Name: chromium; 2-[[(4R)-3-methyl-1-(2-methyl-4-sulfo-phenyl)-5-oxidanylidene-4H-pyrazol-2-ium-4-yl]diazenyl]-4-sulfo-benzoic acid; hydrate Openeye Name: chromium; 2-[[(4R)-3-methyl-1-(2-methyl-4-sulfo-phenyl)-5-oxo-4H-pyrazol-2-ium-4-yl]azo]-4-sulfo-benzoic acid; hydrate CAS Name: chromium; 2-[[(4R)-3-methyl-1-(2-methyl-4-sulfophenyl)-5-oxo-4H-pyrazol-2-ium-4-yl]azo]-4-sulfobenzoic acid; hydrate IUPAC Name: chromium; 2-[[(4R)-3-methyl-1-(2-methyl-4-sulfophenyl)-5-oxo-4H-pyrazol-2-ium-4-yl]diazenyl]-4-sulfobenzoic acid; hydrate Traditional Name: chromium; 2-[[(4R)-5-keto-3-methyl-1-(2-methyl-4-sulfo-phenyl)-2-pyrazolin-2-ium-4-yl]azo]-4-sulfo-benzoic acid; hydrate Formula: C18H19CrN4O10S2+ MolecularWeight: 567.49036

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)S(=O)(=O)O)N2C(=O)C(C(=[NH+]2)C)N=NC3=C(C=CC(=C3)S(=O)(=O)O)C(=O)O.O.[Cr]

Isomeric SMILES

CC1=C(C=CC(=C1)S(=O)(=O)O)N2C(=O)[C@@H](C(=[NH+]2)C)N=NC3=C(C=CC(=C3)S(=O)(=O)O)C(=O)O.O.[Cr]

InChI

InChI=1S/C18H16N4O9S2.Cr.H2O/c1-9-7-11(32(26,27)28)4-6-15(9)22-17(23)16(10(2)21-22)20-19-14-8-12(33(29,30)31)3-5-13(14)18(24)25;;/h3-8,16H,1-2H3,(H,24,25)(H,26,27,28)(H,29,30,31);;1H2/p+1/t16-;;/m1../s1