2-[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]-2-hydroxyphenyl]-6-(trioxidanylsulfanyl)benzo[e]benzotriazole-8-sulfonic acid

C31H26N8O7S2 — CID 59476165

About 2-[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]-2-hydroxyphenyl]-6-(trioxidanylsulfanyl)benzo[e]benzotriazole-8-sulfonic acid

2-[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]-2-hydroxyphenyl]-6-(trioxidanylsulfanyl)benzo[e]benzotriazole-8-sulfonic acid (PubChem CID 59476165) has the molecular formula C31H26N8O7S2 and a molecular weight of 686.73 g/mol. Its IUPAC name is 2-[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]-2-hydroxyphenyl]-6-(trioxidanylsulfanyl)benzo[e]benzotriazole-8-sulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]-2-hydroxyphenyl]-6-(trioxidanylsulfanyl)benzo[e]benzotriazole-8-sulfonic acid
• PubChem CID: 59476165
• Molecular Formula: C31H26N8O7S2
• Molecular Weight: 686.73 g/mol
• Exact Mass: 686.14
• IUPAC Name: 2-[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]-2-hydroxyphenyl]-6-(trioxidanylsulfanyl)benzo[e]benzotriazole-8-sulfonic acid
• SMILES: Cc1cc(/N=N/c2ccc(/N=N/c3ccc(-n4nc5ccc6c(SOOO)cc(S(=O)(=O)O)cc6c5n4)c(O)c3)c(C)c2)c(C)cc1N
• InChI: InChI=1S/C31H26N8O7S2/c1-16-12-27(18(3)11-24(16)32)36-33-19-4-7-25(17(2)10-19)35-34-20-5-9-28(29(40)13-20)39-37-26-8-6-22-23(31(26)38-39)14-21(48(42,43)44)15-30(22)47-46-45-41/h4-15,40-41H,32H2,1-3H3,(H,42,43,44)/b35-34+,36-33+
• InChIKey: JCXGMQDYKATZAM-SJMAOBPSSA-N
• XLogP: 8.29
• TPSA: 219.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	686.73
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]-2-hydroxyphenyl]-6-(trioxidanylsulfanyl)benzo[e]benzotriazole-8-sulfonic acid?

The IUPAC name of 2-[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]-2-hydroxyphenyl]-6-(trioxidanylsulfanyl)benzo[e]benzotriazole-8-sulfonic acid (CID 59476165) is 2-[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]-2-hydroxyphenyl]-6-(trioxidanylsulfanyl)benzo[e]benzotriazole-8-sulfonic acid.

What is the SMILES notation for 2-[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]-2-hydroxyphenyl]-6-(trioxidanylsulfanyl)benzo[e]benzotriazole-8-sulfonic acid?

The canonical SMILES for 2-[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]-2-hydroxyphenyl]-6-(trioxidanylsulfanyl)benzo[e]benzotriazole-8-sulfonic acid is Cc1cc(/N=N/c2ccc(/N=N/c3ccc(-n4nc5ccc6c(SOOO)cc(S(=O)(=O)O)cc6c5n4)c(O)c3)c(C)c2)c(C)cc1N.

What is the InChIKey of 2-[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]-2-hydroxyphenyl]-6-(trioxidanylsulfanyl)benzo[e]benzotriazole-8-sulfonic acid?

The InChIKey is JCXGMQDYKATZAM-SJMAOBPSSA-N. The full InChI is InChI=1S/C31H26N8O7S2/c1-16-12-27(18(3)11-24(16)32)36-33-19-4-7-25(17(2)10-19)35-34-20-5-9-28(29(40)13-20)39-37-26-8-6-22-23(31(26)38-39)14-21(48(42,43)44)15-30(22)47-46-45-41/h4-15,40-41H,32H2,1-3H3,(H,42,43,44)/b35-34+,36-33+.

What are the key properties of 2-[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]-2-hydroxyphenyl]-6-(trioxidanylsulfanyl)benzo[e]benzotriazole-8-sulfonic acid?

2-[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]-2-hydroxyphenyl]-6-(trioxidanylsulfanyl)benzo[e]benzotriazole-8-sulfonic acid has a molecular weight of 686.73 g/mol, XLogP of 8.29, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]-2-hydroxyphenyl]-6-(trioxidanylsulfanyl)benzo[e]benzotriazole-8-sulfonic acid is sourced from PubChem (CID 59476165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).