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

C36H32Cl2CrN12NaO14S2+2 — CID 170840357

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

sodium;bis(4-chloro-2-[[2-[3-(2-hydroxyethylsulfamoyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate);chromium(3+) (PubChem CID 170840357) has the molecular formula C36H32Cl2CrN12NaO14S2+2 and a molecular weight of 1066.75 g/mol. Its IUPAC name is sodium;bis(4-chloro-2-[[2-[3-(2-hydroxyethylsulfamoyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate);chromium(3+).

Molecular Properties

• Compound Name: sodium;bis(4-chloro-2-[[2-[3-(2-hydroxyethylsulfamoyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate);chromium(3+)
• PubChem CID: 170840357
• Molecular Formula: C36H32Cl2CrN12NaO14S2+2
• Molecular Weight: 1066.75 g/mol
• Exact Mass: 1065.03
• IUPAC Name: sodium;bis(4-chloro-2-[[2-[3-(2-hydroxyethylsulfamoyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate);chromium(3+)
• SMILES: Cc1[nH]n(-c2cccc(S(=O)(=O)NCCO)c2)c(=O)c1/N=N/c1cc(Cl)cc([N+](=O)[O-])c1[O-].Cc1[nH]n(-c2cccc(S(=O)(=O)NCCO)c2)c(=O)c1/N=N\c1cc(Cl)cc([N+](=O)[O-])c1[O-].[Cr+3].[Na+]
• InChI: InChI=1S/2C18H17ClN6O7S.Cr.Na/c2*1-10-16(22-21-14-7-11(19)8-15(17(14)27)25(29)30)18(28)24(23-10)12-3-2-4-13(9-12)33(31,32)20-5-6-26;;/h2*2-4,7-9,20,23,26-27H,5-6H2,1H3;;/q;;+3;+1/p-2/b22-21+;22-21-
• InChIKey: ZJHKVXWKLUCCTI-GPPSPXOQSA-L
• XLogP: 0.59
• TPSA: 390.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.75
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

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;bis(4-chloro-2-[[2-[3-(2-hydroxyethylsulfamoyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate);chromium(3+)?

The IUPAC name of sodium;bis(4-chloro-2-[[2-[3-(2-hydroxyethylsulfamoyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate);chromium(3+) (CID 170840357) is sodium;bis(4-chloro-2-[[2-[3-(2-hydroxyethylsulfamoyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate);chromium(3+).

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

The canonical SMILES for sodium;bis(4-chloro-2-[[2-[3-(2-hydroxyethylsulfamoyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate);chromium(3+) is Cc1[nH]n(-c2cccc(S(=O)(=O)NCCO)c2)c(=O)c1/N=N/c1cc(Cl)cc([N+](=O)[O-])c1[O-].Cc1[nH]n(-c2cccc(S(=O)(=O)NCCO)c2)c(=O)c1/N=N\c1cc(Cl)cc([N+](=O)[O-])c1[O-].[Cr+3].[Na+].

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

The InChIKey is ZJHKVXWKLUCCTI-GPPSPXOQSA-L. The full InChI is InChI=1S/2C18H17ClN6O7S.Cr.Na/c2*1-10-16(22-21-14-7-11(19)8-15(17(14)27)25(29)30)18(28)24(23-10)12-3-2-4-13(9-12)33(31,32)20-5-6-26;;/h2*2-4,7-9,20,23,26-27H,5-6H2,1H3;;/q;;+3;+1/p-2/b22-21+;22-21-;;.

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

sodium;bis(4-chloro-2-[[2-[3-(2-hydroxyethylsulfamoyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate);chromium(3+) has a molecular weight of 1066.75 g/mol, XLogP of 0.59, 16 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;bis(4-chloro-2-[[2-[3-(2-hydroxyethylsulfamoyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate);chromium(3+) is sourced from PubChem (CID 170840357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).