sodium 5-[[4-[4-[[2,4-diamino-5-methyl-3-[[4-(4-sulfophenyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid

C38H30N8NaO6S+ — CID 135534396

About sodium 5-[[4-[4-[[2,4-diamino-5-methyl-3-[[4-(4-sulfophenyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid

sodium 5-[[4-[4-[[2,4-diamino-5-methyl-3-[[4-(4-sulfophenyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid (PubChem CID 135534396) has the molecular formula C38H30N8NaO6S+ and a molecular weight of 749.77 g/mol. Its IUPAC name is sodium 5-[[4-[4-[[2,4-diamino-5-methyl-3-[[4-(4-sulfophenyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: sodium 5-[[4-[4-[[2,4-diamino-5-methyl-3-[[4-(4-sulfophenyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
• PubChem CID: 135534396
• Molecular Formula: C38H30N8NaO6S+
• Molecular Weight: 749.77 g/mol
• Exact Mass: 749.19
• IUPAC Name: sodium 5-[[4-[4-[[2,4-diamino-5-methyl-3-[[4-(4-sulfophenyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
• SMILES: Cc1cc(/N=N/c2ccc(-c3ccc(/N=N/c4ccc(O)c(C(=O)O)c4)cc3)cc2)c(N)c(/N=N/c2ccc(-c3ccc(S(=O)(=O)O)cc3)cc2)c1N.[Na+]
• InChI: InChI=1S/C38H30N8O6S.Na/c1-22-20-33(36(40)37(35(22)39)46-43-29-14-6-25(7-15-29)26-8-17-31(18-9-26)53(50,51)52)45-42-28-12-4-24(5-13-28)23-2-10-27(11-3-23)41-44-30-16-19-34(47)32(21-30)38(48)49;/h2-21,47H,39-40H2,1H3,(H,48,49)(H,50,51,52);/q;+1/b44-41+,45-42+,46-43+
• InChIKey: WWTANYLRLIIIRR-KCFZBVGPSA-N
• XLogP: 7.39
• TPSA: 238.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.77
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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 sodium 5-[[4-[4-[[2,4-diamino-5-methyl-3-[[4-(4-sulfophenyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid?

The IUPAC name of sodium 5-[[4-[4-[[2,4-diamino-5-methyl-3-[[4-(4-sulfophenyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid (CID 135534396) is sodium 5-[[4-[4-[[2,4-diamino-5-methyl-3-[[4-(4-sulfophenyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid.

What is the SMILES notation for sodium 5-[[4-[4-[[2,4-diamino-5-methyl-3-[[4-(4-sulfophenyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid?

The canonical SMILES for sodium 5-[[4-[4-[[2,4-diamino-5-methyl-3-[[4-(4-sulfophenyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid is Cc1cc(/N=N/c2ccc(-c3ccc(/N=N/c4ccc(O)c(C(=O)O)c4)cc3)cc2)c(N)c(/N=N/c2ccc(-c3ccc(S(=O)(=O)O)cc3)cc2)c1N.[Na+].

What is the InChIKey of sodium 5-[[4-[4-[[2,4-diamino-5-methyl-3-[[4-(4-sulfophenyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid?

The InChIKey is WWTANYLRLIIIRR-KCFZBVGPSA-N. The full InChI is InChI=1S/C38H30N8O6S.Na/c1-22-20-33(36(40)37(35(22)39)46-43-29-14-6-25(7-15-29)26-8-17-31(18-9-26)53(50,51)52)45-42-28-12-4-24(5-13-28)23-2-10-27(11-3-23)41-44-30-16-19-34(47)32(21-30)38(48)49;/h2-21,47H,39-40H2,1H3,(H,48,49)(H,50,51,52);/q;+1/b44-41+,45-42+,46-43+;.

What are the key properties of sodium 5-[[4-[4-[[2,4-diamino-5-methyl-3-[[4-(4-sulfophenyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid?

sodium 5-[[4-[4-[[2,4-diamino-5-methyl-3-[[4-(4-sulfophenyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid has a molecular weight of 749.77 g/mol, XLogP of 7.39, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 5-[[4-[4-[[2,4-diamino-5-methyl-3-[[4-(4-sulfophenyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 135534396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).