3-[3-hydroxy-4-[(4-nitrophenyl)diazenyl]-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid

C18H22N4O9S2 — CID 136882825

About 3-[3-hydroxy-4-[(4-nitrophenyl)diazenyl]-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid

3-[3-hydroxy-4-[(4-nitrophenyl)diazenyl]-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid (PubChem CID 136882825) has the molecular formula C18H22N4O9S2 and a molecular weight of 502.53 g/mol. Its IUPAC name is 3-[3-hydroxy-4-[(4-nitrophenyl)diazenyl]-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[3-hydroxy-4-[(4-nitrophenyl)diazenyl]-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid
• PubChem CID: 136882825
• Molecular Formula: C18H22N4O9S2
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.08
• IUPAC Name: 3-[3-hydroxy-4-[(4-nitrophenyl)diazenyl]-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid
• SMILES: O=[N+]([O-])c1ccc(/N=N/c2ccc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)cc2O)cc1
• InChI: InChI=1S/C18H22N4O9S2/c23-18-13-16(21(9-1-11-32(26,27)28)10-2-12-33(29,30)31)7-8-17(18)20-19-14-3-5-15(6-4-14)22(24)25/h3-8,13,23H,1-2,9-12H2,(H,26,27,28)(H,29,30,31)/b20-19+
• InChIKey: WELJMSNCHKSBDV-FMQUCBEESA-N
• XLogP: 3.08
• TPSA: 200.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 3-[3-hydroxy-4-[(4-nitrophenyl)diazenyl]-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid?

The IUPAC name of 3-[3-hydroxy-4-[(4-nitrophenyl)diazenyl]-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid (CID 136882825) is 3-[3-hydroxy-4-[(4-nitrophenyl)diazenyl]-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid.

What is the SMILES notation for 3-[3-hydroxy-4-[(4-nitrophenyl)diazenyl]-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid?

The canonical SMILES for 3-[3-hydroxy-4-[(4-nitrophenyl)diazenyl]-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid is O=[N+]([O-])c1ccc(/N=N/c2ccc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)cc2O)cc1.

What is the InChIKey of 3-[3-hydroxy-4-[(4-nitrophenyl)diazenyl]-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid?

The InChIKey is WELJMSNCHKSBDV-FMQUCBEESA-N. The full InChI is InChI=1S/C18H22N4O9S2/c23-18-13-16(21(9-1-11-32(26,27)28)10-2-12-33(29,30)31)7-8-17(18)20-19-14-3-5-15(6-4-14)22(24)25/h3-8,13,23H,1-2,9-12H2,(H,26,27,28)(H,29,30,31)/b20-19+.

What are the key properties of 3-[3-hydroxy-4-[(4-nitrophenyl)diazenyl]-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid?

3-[3-hydroxy-4-[(4-nitrophenyl)diazenyl]-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid has a molecular weight of 502.53 g/mol, XLogP of 3.08, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-hydroxy-4-[(4-nitrophenyl)diazenyl]-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid is sourced from PubChem (CID 136882825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).