sodium;chromium(3+);4-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)pyrazol-2-id-4-yl]diazenyl]-3-oxidonaphthalene-1-sulfonate;trihydrate

C20H18CrN4NaO11S2 — CID 165360778

About sodium;chromium(3+);4-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)pyrazol-2-id-4-yl]diazenyl]-3-oxidonaphthalene-1-sulfonate;trihydrate

sodium;chromium(3+);4-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)pyrazol-2-id-4-yl]diazenyl]-3-oxidonaphthalene-1-sulfonate;trihydrate (PubChem CID 165360778) has the molecular formula C20H18CrN4NaO11S2 and a molecular weight of 629.50 g/mol. Its IUPAC name is sodium;chromium(3+);4-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)pyrazol-2-id-4-yl]diazenyl]-3-oxidonaphthalene-1-sulfonate;trihydrate.

Molecular Properties

• Compound Name: sodium;chromium(3+);4-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)pyrazol-2-id-4-yl]diazenyl]-3-oxidonaphthalene-1-sulfonate;trihydrate
• PubChem CID: 165360778
• Molecular Formula: C20H18CrN4NaO11S2
• Molecular Weight: 629.50 g/mol
• Exact Mass: 628.97
• IUPAC Name: sodium;chromium(3+);4-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)pyrazol-2-id-4-yl]diazenyl]-3-oxidonaphthalene-1-sulfonate;trihydrate
• SMILES: Cc1[n-]n(-c2cccc(S(=O)(=O)[O-])c2)c(=O)c1/N=N/c1c([O-])cc(S(=O)(=O)[O-])c2ccccc12.O.O.O.[Cr+3].[Na+]
• InChI: InChI=1S/C20H16N4O8S2.Cr.Na.3H2O/c1-11-18(20(26)24(23-11)12-5-4-6-13(9-12)33(27,28)29)21-22-19-15-8-3-2-7-14(15)17(10-16(19)25)34(30,31)32;;;;;/h2-10H,1H3,(H4,21,22,23,25,26,27,28,29,30,31,32);;;3*1H2/q;+3;+1;;;/p-4
• InChIKey: WEQFYZCCLYAJPE-UHFFFAOYSA-J
• XLogP: -3.92
• TPSA: 292.78 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.50
LogP ≤ 5	-3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 sodium;chromium(3+);4-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)pyrazol-2-id-4-yl]diazenyl]-3-oxidonaphthalene-1-sulfonate;trihydrate?

The IUPAC name of sodium;chromium(3+);4-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)pyrazol-2-id-4-yl]diazenyl]-3-oxidonaphthalene-1-sulfonate;trihydrate (CID 165360778) is sodium;chromium(3+);4-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)pyrazol-2-id-4-yl]diazenyl]-3-oxidonaphthalene-1-sulfonate;trihydrate.

What is the SMILES notation for sodium;chromium(3+);4-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)pyrazol-2-id-4-yl]diazenyl]-3-oxidonaphthalene-1-sulfonate;trihydrate?

The canonical SMILES for sodium;chromium(3+);4-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)pyrazol-2-id-4-yl]diazenyl]-3-oxidonaphthalene-1-sulfonate;trihydrate is Cc1[n-]n(-c2cccc(S(=O)(=O)[O-])c2)c(=O)c1/N=N/c1c([O-])cc(S(=O)(=O)[O-])c2ccccc12.O.O.O.[Cr+3].[Na+].

What is the InChIKey of sodium;chromium(3+);4-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)pyrazol-2-id-4-yl]diazenyl]-3-oxidonaphthalene-1-sulfonate;trihydrate?

The InChIKey is WEQFYZCCLYAJPE-UHFFFAOYSA-J. The full InChI is InChI=1S/C20H16N4O8S2.Cr.Na.3H2O/c1-11-18(20(26)24(23-11)12-5-4-6-13(9-12)33(27,28)29)21-22-19-15-8-3-2-7-14(15)17(10-16(19)25)34(30,31)32;;;;;/h2-10H,1H3,(H4,21,22,23,25,26,27,28,29,30,31,32);;;3*1H2/q;+3;+1;;;/p-4.

What are the key properties of sodium;chromium(3+);4-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)pyrazol-2-id-4-yl]diazenyl]-3-oxidonaphthalene-1-sulfonate;trihydrate?

sodium;chromium(3+);4-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)pyrazol-2-id-4-yl]diazenyl]-3-oxidonaphthalene-1-sulfonate;trihydrate has a molecular weight of 629.50 g/mol, XLogP of -3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;chromium(3+);4-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)pyrazol-2-id-4-yl]diazenyl]-3-oxidonaphthalene-1-sulfonate;trihydrate is sourced from PubChem (CID 165360778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).