sodium;chromium;bis(4-methyl-2-[[5-methyl-3-oxo-2-(3-sulfamoylphenyl)-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate)

C34H30CrN12NaO12S2- — CID 163360240

About sodium;chromium;bis(4-methyl-2-[[5-methyl-3-oxo-2-(3-sulfamoylphenyl)-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate)

sodium;chromium;bis(4-methyl-2-[[5-methyl-3-oxo-2-(3-sulfamoylphenyl)-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate) (PubChem CID 163360240) has the molecular formula C34H30CrN12NaO12S2- and a molecular weight of 937.81 g/mol. Its IUPAC name is sodium;chromium;bis(4-methyl-2-[[5-methyl-3-oxo-2-(3-sulfamoylphenyl)-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate).

Molecular Properties

• Compound Name: sodium;chromium;bis(4-methyl-2-[[5-methyl-3-oxo-2-(3-sulfamoylphenyl)-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate)
• PubChem CID: 163360240
• Molecular Formula: C34H30CrN12NaO12S2-
• Molecular Weight: 937.81 g/mol
• Exact Mass: 937.09
• IUPAC Name: sodium;chromium;bis(4-methyl-2-[[5-methyl-3-oxo-2-(3-sulfamoylphenyl)-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate)
• SMILES: Cc1cc(/N=N/c2c(C)[nH]n(-c3cccc(S(N)(=O)=O)c3)c2=O)c([O-])c([N+](=O)[O-])c1.Cc1cc(/N=N/c2c(C)[nH]n(-c3cccc(S(N)(=O)=O)c3)c2=O)c([O-])c([N+](=O)[O-])c1.[Cr].[Na+]
• InChI: InChI=1S/2C17H16N6O6S.Cr.Na/c2*1-9-6-13(16(24)14(7-9)23(26)27)19-20-15-10(2)21-22(17(15)25)11-4-3-5-12(8-11)30(18,28)29;;/h2*3-8,21,24H,1-2H3,(H2,18,28,29);;/q;;;+1/p-2/b2*20-19+
• InChIKey: TXONAIQOTUTGQQ-NAYDCRHMSA-L
• XLogP: 0.66
• TPSA: 377.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.81
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;chromium;bis(4-methyl-2-[[5-methyl-3-oxo-2-(3-sulfamoylphenyl)-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate)?

The IUPAC name of sodium;chromium;bis(4-methyl-2-[[5-methyl-3-oxo-2-(3-sulfamoylphenyl)-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate) (CID 163360240) is sodium;chromium;bis(4-methyl-2-[[5-methyl-3-oxo-2-(3-sulfamoylphenyl)-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate).

What is the SMILES notation for sodium;chromium;bis(4-methyl-2-[[5-methyl-3-oxo-2-(3-sulfamoylphenyl)-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate)?

The canonical SMILES for sodium;chromium;bis(4-methyl-2-[[5-methyl-3-oxo-2-(3-sulfamoylphenyl)-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate) is Cc1cc(/N=N/c2c(C)[nH]n(-c3cccc(S(N)(=O)=O)c3)c2=O)c([O-])c([N+](=O)[O-])c1.Cc1cc(/N=N/c2c(C)[nH]n(-c3cccc(S(N)(=O)=O)c3)c2=O)c([O-])c([N+](=O)[O-])c1.[Cr].[Na+].

What is the InChIKey of sodium;chromium;bis(4-methyl-2-[[5-methyl-3-oxo-2-(3-sulfamoylphenyl)-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate)?

The InChIKey is TXONAIQOTUTGQQ-NAYDCRHMSA-L. The full InChI is InChI=1S/2C17H16N6O6S.Cr.Na/c2*1-9-6-13(16(24)14(7-9)23(26)27)19-20-15-10(2)21-22(17(15)25)11-4-3-5-12(8-11)30(18,28)29;;/h2*3-8,21,24H,1-2H3,(H2,18,28,29);;/q;;;+1/p-2/b2*20-19+;;.

What are the key properties of sodium;chromium;bis(4-methyl-2-[[5-methyl-3-oxo-2-(3-sulfamoylphenyl)-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate)?

sodium;chromium;bis(4-methyl-2-[[5-methyl-3-oxo-2-(3-sulfamoylphenyl)-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate) has a molecular weight of 937.81 g/mol, XLogP of 0.66, 10 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;chromium;bis(4-methyl-2-[[5-methyl-3-oxo-2-(3-sulfamoylphenyl)-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate) is sourced from PubChem (CID 163360240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).