chromium(3+);7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;trihydrate

C20H16CrN3O10S — CID 170854303

About chromium(3+);7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;trihydrate

chromium(3+);7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;trihydrate (PubChem CID 170854303) has the molecular formula C20H16CrN3O10S and a molecular weight of 542.42 g/mol. Its IUPAC name is chromium(3+);7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;trihydrate.

Molecular Properties

• Compound Name: chromium(3+);7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;trihydrate
• PubChem CID: 170854303
• Molecular Formula: C20H16CrN3O10S
• Molecular Weight: 542.42 g/mol
• Exact Mass: 542.00
• IUPAC Name: chromium(3+);7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;trihydrate
• SMILES: O.O.O.O=[N+]([O-])c1ccc2c(/N=N/c3c([O-])ccc4ccccc34)c([O-])cc(S(=O)(=O)[O-])c2c1.[Cr+3]
• InChI: InChI=1S/C20H13N3O7S.Cr.3H2O/c24-16-8-5-11-3-1-2-4-13(11)19(16)21-22-20-14-7-6-12(23(26)27)9-15(14)18(10-17(20)25)31(28,29)30;;;;/h1-10,24-25H,(H,28,29,30);;3*1H2/q;+3;;;/p-3/b22-21+
• InChIKey: QTECMDYTIKPLHL-LUAAAXEOSA-K
• XLogP: 0.89
• TPSA: 265.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.42
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	0
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': '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 chromium(3+);7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;trihydrate?

The IUPAC name of chromium(3+);7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;trihydrate (CID 170854303) is chromium(3+);7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;trihydrate.

What is the SMILES notation for chromium(3+);7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;trihydrate?

The canonical SMILES for chromium(3+);7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;trihydrate is O.O.O.O=[N+]([O-])c1ccc2c(/N=N/c3c([O-])ccc4ccccc34)c([O-])cc(S(=O)(=O)[O-])c2c1.[Cr+3].

What is the InChIKey of chromium(3+);7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;trihydrate?

The InChIKey is QTECMDYTIKPLHL-LUAAAXEOSA-K. The full InChI is InChI=1S/C20H13N3O7S.Cr.3H2O/c24-16-8-5-11-3-1-2-4-13(11)19(16)21-22-20-14-7-6-12(23(26)27)9-15(14)18(10-17(20)25)31(28,29)30;;;;/h1-10,24-25H,(H,28,29,30);;3*1H2/q;+3;;;/p-3/b22-21+;;;;.

What are the key properties of chromium(3+);7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;trihydrate?

chromium(3+);7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;trihydrate has a molecular weight of 542.42 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for chromium(3+);7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;trihydrate is sourced from PubChem (CID 170854303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).