8-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-5-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid

C30H23N5O8S2 — CID 143586591

About 8-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-5-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid

8-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-5-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid (PubChem CID 143586591) has the molecular formula C30H23N5O8S2 and a molecular weight of 645.68 g/mol. Its IUPAC name is 8-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-5-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 8-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-5-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 143586591
• Molecular Formula: C30H23N5O8S2
• Molecular Weight: 645.68 g/mol
• Exact Mass: 645.10
• IUPAC Name: 8-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-5-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
• SMILES: Cc1cc(O)ccc1/N=N/c1ccc(C(=O)Nc2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)c3ccc(S(=O)(=O)O)cc23)cc1
• InChI: InChI=1S/C30H23N5O8S2/c1-18-16-22(36)8-13-27(18)34-32-20-4-2-19(3-5-20)30(37)31-28-14-15-29(25-12-11-24(17-26(25)28)45(41,42)43)35-33-21-6-9-23(10-7-21)44(38,39)40/h2-17,36H,1H3,(H,31,37)(H,38,39,40)(H,41,42,43)/b34-32+,35-33+
• InChIKey: JCSFJSOMVMCMDG-XUXOKTBYSA-N
• XLogP: 7.43
• TPSA: 207.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.68
LogP ≤ 5	7.43
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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-5-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of 8-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-5-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid (CID 143586591) is 8-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-5-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid.

What is the SMILES notation for 8-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-5-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?

The canonical SMILES for 8-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-5-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid is Cc1cc(O)ccc1/N=N/c1ccc(C(=O)Nc2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)c3ccc(S(=O)(=O)O)cc23)cc1.

What is the InChIKey of 8-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-5-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?

The InChIKey is JCSFJSOMVMCMDG-XUXOKTBYSA-N. The full InChI is InChI=1S/C30H23N5O8S2/c1-18-16-22(36)8-13-27(18)34-32-20-4-2-19(3-5-20)30(37)31-28-14-15-29(25-12-11-24(17-26(25)28)45(41,42)43)35-33-21-6-9-23(10-7-21)44(38,39)40/h2-17,36H,1H3,(H,31,37)(H,38,39,40)(H,41,42,43)/b34-32+,35-33+.

What are the key properties of 8-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-5-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?

8-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-5-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 645.68 g/mol, XLogP of 7.43, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-5-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 143586591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).