2-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]phenyl]methylamino]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid

C26H23N5O7S2 — CID 143586589

About 2-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]phenyl]methylamino]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid

2-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]phenyl]methylamino]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid (PubChem CID 143586589) has the molecular formula C26H23N5O7S2 and a molecular weight of 581.63 g/mol. Its IUPAC name is 2-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]phenyl]methylamino]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]phenyl]methylamino]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
• PubChem CID: 143586589
• Molecular Formula: C26H23N5O7S2
• Molecular Weight: 581.63 g/mol
• Exact Mass: 581.10
• IUPAC Name: 2-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]phenyl]methylamino]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
• SMILES: Cc1cc(/N=N/c2ccc(CNc3ccc(/N=N/c4ccc(S(=O)(=O)O)cc4)cc3S(=O)(=O)O)cc2)ccc1O
• InChI: InChI=1S/C26H23N5O7S2/c1-17-14-21(9-13-25(17)32)30-28-19-4-2-18(3-5-19)16-27-24-12-8-22(15-26(24)40(36,37)38)31-29-20-6-10-23(11-7-20)39(33,34)35/h2-15,27,32H,16H2,1H3,(H,33,34,35)(H,36,37,38)/b30-28+,31-29+
• InChIKey: PHAFHECORBHUDV-FUEWEDNTSA-N
• XLogP: 6.64
• TPSA: 190.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.63
LogP ≤ 5	6.64
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 2-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]phenyl]methylamino]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?

The IUPAC name of 2-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]phenyl]methylamino]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid (CID 143586589) is 2-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]phenyl]methylamino]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid.

What is the SMILES notation for 2-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]phenyl]methylamino]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?

The canonical SMILES for 2-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]phenyl]methylamino]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid is Cc1cc(/N=N/c2ccc(CNc3ccc(/N=N/c4ccc(S(=O)(=O)O)cc4)cc3S(=O)(=O)O)cc2)ccc1O.

What is the InChIKey of 2-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]phenyl]methylamino]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?

The InChIKey is PHAFHECORBHUDV-FUEWEDNTSA-N. The full InChI is InChI=1S/C26H23N5O7S2/c1-17-14-21(9-13-25(17)32)30-28-19-4-2-18(3-5-19)16-27-24-12-8-22(15-26(24)40(36,37)38)31-29-20-6-10-23(11-7-20)39(33,34)35/h2-15,27,32H,16H2,1H3,(H,33,34,35)(H,36,37,38)/b30-28+,31-29+.

What are the key properties of 2-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]phenyl]methylamino]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?

2-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]phenyl]methylamino]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid has a molecular weight of 581.63 g/mol, XLogP of 6.64, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]phenyl]methylamino]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid is sourced from PubChem (CID 143586589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).