4-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid

C24H22N6O10S3 — CID 135723137

About 4-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid

4-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid (PubChem CID 135723137) has the molecular formula C24H22N6O10S3 and a molecular weight of 650.67 g/mol. Its IUPAC name is 4-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 4-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 135723137
• Molecular Formula: C24H22N6O10S3
• Molecular Weight: 650.67 g/mol
• Exact Mass: 650.06
• IUPAC Name: 4-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
• SMILES: Cc1ccc(/N=N/c2c(C)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(N)cc4S(=O)(=O)O)c(N)c3c2O)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C24H22N6O10S3/c1-11-3-5-15(17(7-11)41(32,33)34)27-29-22-12(2)8-13-9-19(43(38,39)40)23(21(26)20(13)24(22)31)30-28-16-6-4-14(25)10-18(16)42(35,36)37/h3-10,31H,25-26H2,1-2H3,(H,32,33,34)(H,35,36,37)(H,38,39,40)/b29-27+,30-28+
• InChIKey: PTNOZJWTAYRRKQ-QAVVBOBSSA-N
• XLogP: 4.90
• TPSA: 284.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	650.67
LogP ≤ 5	4.90
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 4-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of 4-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid (CID 135723137) is 4-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid.

What is the SMILES notation for 4-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?

The canonical SMILES for 4-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid is Cc1ccc(/N=N/c2c(C)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(N)cc4S(=O)(=O)O)c(N)c3c2O)c(S(=O)(=O)O)c1.

What is the InChIKey of 4-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?

The InChIKey is PTNOZJWTAYRRKQ-QAVVBOBSSA-N. The full InChI is InChI=1S/C24H22N6O10S3/c1-11-3-5-15(17(7-11)41(32,33)34)27-29-22-12(2)8-13-9-19(43(38,39)40)23(21(26)20(13)24(22)31)30-28-16-6-4-14(25)10-18(16)42(35,36)37/h3-10,31H,25-26H2,1-2H3,(H,32,33,34)(H,35,36,37)(H,38,39,40)/b29-27+,30-28+.

What are the key properties of 4-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?

4-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 650.67 g/mol, XLogP of 4.90, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 135723137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).