2-methyl-5-[[4-[[4-[(E)-2-(4-methyl-2-sulfophenyl)ethenyl]phenyl]diazenyl]-2-sulfophenyl]diazenyl]benzoic acid

C29H24N4O8S2 — CID 90178737

About 2-methyl-5-[[4-[[4-[(E)-2-(4-methyl-2-sulfophenyl)ethenyl]phenyl]diazenyl]-2-sulfophenyl]diazenyl]benzoic acid

2-methyl-5-[[4-[[4-[(E)-2-(4-methyl-2-sulfophenyl)ethenyl]phenyl]diazenyl]-2-sulfophenyl]diazenyl]benzoic acid (PubChem CID 90178737) has the molecular formula C29H24N4O8S2 and a molecular weight of 620.67 g/mol. Its IUPAC name is 2-methyl-5-[[4-[[4-[(E)-2-(4-methyl-2-sulfophenyl)ethenyl]phenyl]diazenyl]-2-sulfophenyl]diazenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-methyl-5-[[4-[[4-[(E)-2-(4-methyl-2-sulfophenyl)ethenyl]phenyl]diazenyl]-2-sulfophenyl]diazenyl]benzoic acid
• PubChem CID: 90178737
• Molecular Formula: C29H24N4O8S2
• Molecular Weight: 620.67 g/mol
• Exact Mass: 620.10
• IUPAC Name: 2-methyl-5-[[4-[[4-[(E)-2-(4-methyl-2-sulfophenyl)ethenyl]phenyl]diazenyl]-2-sulfophenyl]diazenyl]benzoic acid
• SMILES: Cc1ccc(/C=C/c2ccc(/N=N/c3ccc(/N=N/c4ccc(C)c(C(=O)O)c4)c(S(=O)(=O)O)c3)cc2)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C29H24N4O8S2/c1-18-3-8-21(27(15-18)42(36,37)38)9-5-20-6-11-22(12-7-20)30-31-24-13-14-26(28(17-24)43(39,40)41)33-32-23-10-4-19(2)25(16-23)29(34)35/h3-17H,1-2H3,(H,34,35)(H,36,37,38)(H,39,40,41)/b9-5+,31-30+,33-32+
• InChIKey: GDBNPSIMGSGRNJ-YRWPJJPFSA-N
• XLogP: 7.50
• TPSA: 195.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.67
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[4-[[4-[(E)-2-(4-methyl-2-sulfophenyl)ethenyl]phenyl]diazenyl]-2-sulfophenyl]diazenyl]benzoic acid?

The IUPAC name of 2-methyl-5-[[4-[[4-[(E)-2-(4-methyl-2-sulfophenyl)ethenyl]phenyl]diazenyl]-2-sulfophenyl]diazenyl]benzoic acid (CID 90178737) is 2-methyl-5-[[4-[[4-[(E)-2-(4-methyl-2-sulfophenyl)ethenyl]phenyl]diazenyl]-2-sulfophenyl]diazenyl]benzoic acid.

What is the SMILES notation for 2-methyl-5-[[4-[[4-[(E)-2-(4-methyl-2-sulfophenyl)ethenyl]phenyl]diazenyl]-2-sulfophenyl]diazenyl]benzoic acid?

The canonical SMILES for 2-methyl-5-[[4-[[4-[(E)-2-(4-methyl-2-sulfophenyl)ethenyl]phenyl]diazenyl]-2-sulfophenyl]diazenyl]benzoic acid is Cc1ccc(/C=C/c2ccc(/N=N/c3ccc(/N=N/c4ccc(C)c(C(=O)O)c4)c(S(=O)(=O)O)c3)cc2)c(S(=O)(=O)O)c1.

What is the InChIKey of 2-methyl-5-[[4-[[4-[(E)-2-(4-methyl-2-sulfophenyl)ethenyl]phenyl]diazenyl]-2-sulfophenyl]diazenyl]benzoic acid?

The InChIKey is GDBNPSIMGSGRNJ-YRWPJJPFSA-N. The full InChI is InChI=1S/C29H24N4O8S2/c1-18-3-8-21(27(15-18)42(36,37)38)9-5-20-6-11-22(12-7-20)30-31-24-13-14-26(28(17-24)43(39,40)41)33-32-23-10-4-19(2)25(16-23)29(34)35/h3-17H,1-2H3,(H,34,35)(H,36,37,38)(H,39,40,41)/b9-5+,31-30+,33-32+.

What are the key properties of 2-methyl-5-[[4-[[4-[(E)-2-(4-methyl-2-sulfophenyl)ethenyl]phenyl]diazenyl]-2-sulfophenyl]diazenyl]benzoic acid?

2-methyl-5-[[4-[[4-[(E)-2-(4-methyl-2-sulfophenyl)ethenyl]phenyl]diazenyl]-2-sulfophenyl]diazenyl]benzoic acid has a molecular weight of 620.67 g/mol, XLogP of 7.50, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[[4-[[4-[(E)-2-(4-methyl-2-sulfophenyl)ethenyl]phenyl]diazenyl]-2-sulfophenyl]diazenyl]benzoic acid is sourced from PubChem (CID 90178737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).