sodium;chromium(3+);4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxopyrazol-2-id-1-yl]benzenesulfonate;hydroxide;dihydrate

C16H15CrN5NaO10S — CID 165360775

About sodium;chromium(3+);4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxopyrazol-2-id-1-yl]benzenesulfonate;hydroxide;dihydrate

sodium;chromium(3+);4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxopyrazol-2-id-1-yl]benzenesulfonate;hydroxide;dihydrate (PubChem CID 165360775) has the molecular formula C16H15CrN5NaO10S and a molecular weight of 544.37 g/mol. Its IUPAC name is sodium;chromium(3+);4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxopyrazol-2-id-1-yl]benzenesulfonate;hydroxide;dihydrate.

Molecular Properties

• Compound Name: sodium;chromium(3+);4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxopyrazol-2-id-1-yl]benzenesulfonate;hydroxide;dihydrate
• PubChem CID: 165360775
• Molecular Formula: C16H15CrN5NaO10S
• Molecular Weight: 544.37 g/mol
• Exact Mass: 543.98
• IUPAC Name: sodium;chromium(3+);4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxopyrazol-2-id-1-yl]benzenesulfonate;hydroxide;dihydrate
• SMILES: Cc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1/N=N/c1cc([N+](=O)[O-])ccc1[O-].O.O.[Cr+3].[Na+].[OH-]
• InChI: InChI=1S/C16H13N5O7S.Cr.Na.3H2O/c1-9-15(18-17-13-8-11(21(24)25)4-7-14(13)22)16(23)20(19-9)10-2-5-12(6-3-10)29(26,27)28;;;;;/h2-8H,1H3,(H3,17,18,19,22,23,26,27,28);;;3*1H2/q;+3;+1;;;/p-4
• InChIKey: LEOGRMSFBFRJEH-UHFFFAOYSA-J
• XLogP: -3.42
• TPSA: 277.22 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.37
LogP ≤ 5	-3.42
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxopyrazol-2-id-1-yl]benzenesulfonate;hydroxide;dihydrate?

The IUPAC name of sodium;chromium(3+);4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxopyrazol-2-id-1-yl]benzenesulfonate;hydroxide;dihydrate (CID 165360775) is sodium;chromium(3+);4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxopyrazol-2-id-1-yl]benzenesulfonate;hydroxide;dihydrate.

What is the SMILES notation for sodium;chromium(3+);4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxopyrazol-2-id-1-yl]benzenesulfonate;hydroxide;dihydrate?

The canonical SMILES for sodium;chromium(3+);4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxopyrazol-2-id-1-yl]benzenesulfonate;hydroxide;dihydrate is Cc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1/N=N/c1cc([N+](=O)[O-])ccc1[O-].O.O.[Cr+3].[Na+].[OH-].

What is the InChIKey of sodium;chromium(3+);4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxopyrazol-2-id-1-yl]benzenesulfonate;hydroxide;dihydrate?

The InChIKey is LEOGRMSFBFRJEH-UHFFFAOYSA-J. The full InChI is InChI=1S/C16H13N5O7S.Cr.Na.3H2O/c1-9-15(18-17-13-8-11(21(24)25)4-7-14(13)22)16(23)20(19-9)10-2-5-12(6-3-10)29(26,27)28;;;;;/h2-8H,1H3,(H3,17,18,19,22,23,26,27,28);;;3*1H2/q;+3;+1;;;/p-4.

What are the key properties of sodium;chromium(3+);4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxopyrazol-2-id-1-yl]benzenesulfonate;hydroxide;dihydrate?

sodium;chromium(3+);4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxopyrazol-2-id-1-yl]benzenesulfonate;hydroxide;dihydrate has a molecular weight of 544.37 g/mol, XLogP of -3.42, 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-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxopyrazol-2-id-1-yl]benzenesulfonate;hydroxide;dihydrate is sourced from PubChem (CID 165360775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).