5-amino-4-hydroxy-3-[(3-methylphenyl)diazenyl]-6-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid

C23H19N5O7S2 — CID 137095404

About 5-amino-4-hydroxy-3-[(3-methylphenyl)diazenyl]-6-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid

5-amino-4-hydroxy-3-[(3-methylphenyl)diazenyl]-6-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid (PubChem CID 137095404) has the molecular formula C23H19N5O7S2 and a molecular weight of 541.57 g/mol. Its IUPAC name is 5-amino-4-hydroxy-3-[(3-methylphenyl)diazenyl]-6-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 5-amino-4-hydroxy-3-[(3-methylphenyl)diazenyl]-6-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 137095404
• Molecular Formula: C23H19N5O7S2
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.07
• IUPAC Name: 5-amino-4-hydroxy-3-[(3-methylphenyl)diazenyl]-6-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
• SMILES: Cc1cccc(/N=N/c2c(S(=O)(=O)O)cc3ccc(/N=N/c4ccccc4S(=O)(=O)O)c(N)c3c2O)c1
• InChI: InChI=1S/C23H19N5O7S2/c1-13-5-4-6-15(11-13)25-28-22-19(37(33,34)35)12-14-9-10-17(21(24)20(14)23(22)29)27-26-16-7-2-3-8-18(16)36(30,31)32/h2-12,29H,24H2,1H3,(H,30,31,32)(H,33,34,35)/b27-26+,28-25+
• InChIKey: SSYDMSLAIIXWKC-JOSXGXAISA-N
• XLogP: 5.76
• TPSA: 204.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 5-amino-4-hydroxy-3-[(3-methylphenyl)diazenyl]-6-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of 5-amino-4-hydroxy-3-[(3-methylphenyl)diazenyl]-6-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid (CID 137095404) is 5-amino-4-hydroxy-3-[(3-methylphenyl)diazenyl]-6-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid.

What is the SMILES notation for 5-amino-4-hydroxy-3-[(3-methylphenyl)diazenyl]-6-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?

The canonical SMILES for 5-amino-4-hydroxy-3-[(3-methylphenyl)diazenyl]-6-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid is Cc1cccc(/N=N/c2c(S(=O)(=O)O)cc3ccc(/N=N/c4ccccc4S(=O)(=O)O)c(N)c3c2O)c1.

What is the InChIKey of 5-amino-4-hydroxy-3-[(3-methylphenyl)diazenyl]-6-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?

The InChIKey is SSYDMSLAIIXWKC-JOSXGXAISA-N. The full InChI is InChI=1S/C23H19N5O7S2/c1-13-5-4-6-15(11-13)25-28-22-19(37(33,34)35)12-14-9-10-17(21(24)20(14)23(22)29)27-26-16-7-2-3-8-18(16)36(30,31)32/h2-12,29H,24H2,1H3,(H,30,31,32)(H,33,34,35)/b27-26+,28-25+.

What are the key properties of 5-amino-4-hydroxy-3-[(3-methylphenyl)diazenyl]-6-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?

5-amino-4-hydroxy-3-[(3-methylphenyl)diazenyl]-6-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 541.57 g/mol, XLogP of 5.76, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-4-hydroxy-3-[(3-methylphenyl)diazenyl]-6-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 137095404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).