disodium;5-chloro-2-hydroxy-3-[[5-methyl-3-oxo-2-(3-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid;chromium;hydride;hydrate

C16H17ClCrN4Na2O9S2 — CID 173081478

About disodium;5-chloro-2-hydroxy-3-[[5-methyl-3-oxo-2-(3-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid;chromium;hydride;hydrate

disodium;5-chloro-2-hydroxy-3-[[5-methyl-3-oxo-2-(3-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid;chromium;hydride;hydrate (PubChem CID 173081478) has the molecular formula C16H17ClCrN4Na2O9S2 and a molecular weight of 606.89 g/mol. Its IUPAC name is disodium;5-chloro-2-hydroxy-3-[[5-methyl-3-oxo-2-(3-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid;chromium;hydride;hydrate.

Molecular Properties

• Compound Name: disodium;5-chloro-2-hydroxy-3-[[5-methyl-3-oxo-2-(3-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid;chromium;hydride;hydrate
• PubChem CID: 173081478
• Molecular Formula: C16H17ClCrN4Na2O9S2
• Molecular Weight: 606.89 g/mol
• Exact Mass: 605.93
• IUPAC Name: disodium;5-chloro-2-hydroxy-3-[[5-methyl-3-oxo-2-(3-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid;chromium;hydride;hydrate
• SMILES: Cc1[nH]n(-c2cccc(S(=O)(=O)O)c2)c(=O)c1/N=N/c1cc(Cl)cc(S(=O)(=O)O)c1O.O.[Cr].[H-].[H-].[Na+].[Na+]
• InChI: InChI=1S/C16H13ClN4O8S2.Cr.2Na.H2O.2H/c1-8-14(19-18-12-5-9(17)6-13(15(12)22)31(27,28)29)16(23)21(20-8)10-3-2-4-11(7-10)30(24,25)26;;;;;;/h2-7,20,22H,1H3,(H,24,25,26)(H,27,28,29);;;;1H2;;/q;;2*+1;;2*-1/b19-18+
• InChIKey: OMKMHPBHBXICGJ-BFIWKGGRSA-N
• XLogP: -3.85
• TPSA: 222.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.89
LogP ≤ 5	-3.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;5-chloro-2-hydroxy-3-[[5-methyl-3-oxo-2-(3-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid;chromium;hydride;hydrate?

The IUPAC name of disodium;5-chloro-2-hydroxy-3-[[5-methyl-3-oxo-2-(3-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid;chromium;hydride;hydrate (CID 173081478) is disodium;5-chloro-2-hydroxy-3-[[5-methyl-3-oxo-2-(3-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid;chromium;hydride;hydrate.

What is the SMILES notation for disodium;5-chloro-2-hydroxy-3-[[5-methyl-3-oxo-2-(3-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid;chromium;hydride;hydrate?

The canonical SMILES for disodium;5-chloro-2-hydroxy-3-[[5-methyl-3-oxo-2-(3-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid;chromium;hydride;hydrate is Cc1[nH]n(-c2cccc(S(=O)(=O)O)c2)c(=O)c1/N=N/c1cc(Cl)cc(S(=O)(=O)O)c1O.O.[Cr].[H-].[H-].[Na+].[Na+].

What is the InChIKey of disodium;5-chloro-2-hydroxy-3-[[5-methyl-3-oxo-2-(3-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid;chromium;hydride;hydrate?

The InChIKey is OMKMHPBHBXICGJ-BFIWKGGRSA-N. The full InChI is InChI=1S/C16H13ClN4O8S2.Cr.2Na.H2O.2H/c1-8-14(19-18-12-5-9(17)6-13(15(12)22)31(27,28)29)16(23)21(20-8)10-3-2-4-11(7-10)30(24,25)26;;;;;;/h2-7,20,22H,1H3,(H,24,25,26)(H,27,28,29);;;;1H2;;/q;;2*+1;;2*-1/b19-18+;;;;;;.

What are the key properties of disodium;5-chloro-2-hydroxy-3-[[5-methyl-3-oxo-2-(3-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid;chromium;hydride;hydrate?

disodium;5-chloro-2-hydroxy-3-[[5-methyl-3-oxo-2-(3-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid;chromium;hydride;hydrate has a molecular weight of 606.89 g/mol, XLogP of -3.85, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;5-chloro-2-hydroxy-3-[[5-methyl-3-oxo-2-(3-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid;chromium;hydride;hydrate is sourced from PubChem (CID 173081478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).