7-anilino-4-hydroxy-3-[[4-[[4-[3-[2-(2-hydroxyethoxy)ethoxy]propylsulfamoyl]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2-sulfonic acid

C37H40N6O10S2 — CID 137302216

About 7-anilino-4-hydroxy-3-[[4-[[4-[3-[2-(2-hydroxyethoxy)ethoxy]propylsulfamoyl]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2-sulfonic acid

7-anilino-4-hydroxy-3-[[4-[[4-[3-[2-(2-hydroxyethoxy)ethoxy]propylsulfamoyl]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 137302216) has the molecular formula C37H40N6O10S2 and a molecular weight of 792.89 g/mol. Its IUPAC name is 7-anilino-4-hydroxy-3-[[4-[[4-[3-[2-(2-hydroxyethoxy)ethoxy]propylsulfamoyl]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 7-anilino-4-hydroxy-3-[[4-[[4-[3-[2-(2-hydroxyethoxy)ethoxy]propylsulfamoyl]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 137302216
• Molecular Formula: C37H40N6O10S2
• Molecular Weight: 792.89 g/mol
• Exact Mass: 792.22
• IUPAC Name: 7-anilino-4-hydroxy-3-[[4-[[4-[3-[2-(2-hydroxyethoxy)ethoxy]propylsulfamoyl]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
• SMILES: COc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(Nc4ccccc4)ccc3c2O)c(C)cc1/N=N/c1ccc(S(=O)(=O)NCCCOCCOCCO)cc1
• InChI: InChI=1S/C37H40N6O10S2/c1-25-21-33(42-40-28-9-12-30(13-10-28)54(46,47)38-15-6-17-52-19-20-53-18-16-44)34(51-2)24-32(25)41-43-36-35(55(48,49)50)23-26-22-29(11-14-31(26)37(36)45)39-27-7-4-3-5-8-27/h3-5,7-14,21-24,38-39,44-45H,6,15-20H2,1-2H3,(H,48,49,50)/b42-40+,43-41+
• InChIKey: QWELAULGVLBNJW-IZRQRQPJSA-N
• XLogP: 7.38
• TPSA: 230.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.89
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 7-anilino-4-hydroxy-3-[[4-[[4-[3-[2-(2-hydroxyethoxy)ethoxy]propylsulfamoyl]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of 7-anilino-4-hydroxy-3-[[4-[[4-[3-[2-(2-hydroxyethoxy)ethoxy]propylsulfamoyl]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2-sulfonic acid (CID 137302216) is 7-anilino-4-hydroxy-3-[[4-[[4-[3-[2-(2-hydroxyethoxy)ethoxy]propylsulfamoyl]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2-sulfonic acid.

What is the SMILES notation for 7-anilino-4-hydroxy-3-[[4-[[4-[3-[2-(2-hydroxyethoxy)ethoxy]propylsulfamoyl]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2-sulfonic acid?

The canonical SMILES for 7-anilino-4-hydroxy-3-[[4-[[4-[3-[2-(2-hydroxyethoxy)ethoxy]propylsulfamoyl]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2-sulfonic acid is COc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(Nc4ccccc4)ccc3c2O)c(C)cc1/N=N/c1ccc(S(=O)(=O)NCCCOCCOCCO)cc1.

What is the InChIKey of 7-anilino-4-hydroxy-3-[[4-[[4-[3-[2-(2-hydroxyethoxy)ethoxy]propylsulfamoyl]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2-sulfonic acid?

The InChIKey is QWELAULGVLBNJW-IZRQRQPJSA-N. The full InChI is InChI=1S/C37H40N6O10S2/c1-25-21-33(42-40-28-9-12-30(13-10-28)54(46,47)38-15-6-17-52-19-20-53-18-16-44)34(51-2)24-32(25)41-43-36-35(55(48,49)50)23-26-22-29(11-14-31(26)37(36)45)39-27-7-4-3-5-8-27/h3-5,7-14,21-24,38-39,44-45H,6,15-20H2,1-2H3,(H,48,49,50)/b42-40+,43-41+.

What are the key properties of 7-anilino-4-hydroxy-3-[[4-[[4-[3-[2-(2-hydroxyethoxy)ethoxy]propylsulfamoyl]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2-sulfonic acid?

7-anilino-4-hydroxy-3-[[4-[[4-[3-[2-(2-hydroxyethoxy)ethoxy]propylsulfamoyl]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 792.89 g/mol, XLogP of 7.38, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-anilino-4-hydroxy-3-[[4-[[4-[3-[2-(2-hydroxyethoxy)ethoxy]propylsulfamoyl]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 137302216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).