6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

C28H24N10O4S — CID 136917429

About 6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 136917429) has the molecular formula C28H24N10O4S and a molecular weight of 596.63 g/mol. Its IUPAC name is 6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
• PubChem CID: 136917429
• Molecular Formula: C28H24N10O4S
• Molecular Weight: 596.63 g/mol
• Exact Mass: 596.17
• IUPAC Name: 6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
• SMILES: Nc1ccc(/N=N/c2ccc(/N=N/c3c(S(=O)(=O)O)cc4ccc(/N=N/c5ccc(N)cc5N)cc4c3O)cc2)c(N)c1
• InChI: InChI=1S/C28H24N10O4S/c29-16-2-9-24(22(31)12-16)36-33-18-5-7-19(8-6-18)34-38-27-26(43(40,41)42)11-15-1-4-20(14-21(15)28(27)39)35-37-25-10-3-17(30)13-23(25)32/h1-14,39H,29-32H2,(H,40,41,42)/b36-33+,37-35+,38-34+
• InChIKey: KCJASOPCWJVZAQ-MIYISRMYSA-N
• XLogP: 7.37
• TPSA: 252.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	596.63
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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 6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The IUPAC name of 6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (CID 136917429) is 6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.

What is the SMILES notation for 6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The canonical SMILES for 6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is Nc1ccc(/N=N/c2ccc(/N=N/c3c(S(=O)(=O)O)cc4ccc(/N=N/c5ccc(N)cc5N)cc4c3O)cc2)c(N)c1.

What is the InChIKey of 6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The InChIKey is KCJASOPCWJVZAQ-MIYISRMYSA-N. The full InChI is InChI=1S/C28H24N10O4S/c29-16-2-9-24(22(31)12-16)36-33-18-5-7-19(8-6-18)34-38-27-26(43(40,41)42)11-15-1-4-20(14-21(15)28(27)39)35-37-25-10-3-17(30)13-23(25)32/h1-14,39H,29-32H2,(H,40,41,42)/b36-33+,37-35+,38-34+.

What are the key properties of 6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 596.63 g/mol, XLogP of 7.37, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 136917429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).