3-[(4-acetamido-2-sulfophenyl)diazenyl]-6-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-5-hydroxy-4-methylnaphthalene-2,7-disulfonic acid

C27H26N6O13S3 — CID 142839088

About 3-[(4-acetamido-2-sulfophenyl)diazenyl]-6-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-5-hydroxy-4-methylnaphthalene-2,7-disulfonic acid

3-[(4-acetamido-2-sulfophenyl)diazenyl]-6-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-5-hydroxy-4-methylnaphthalene-2,7-disulfonic acid (PubChem CID 142839088) has the molecular formula C27H26N6O13S3 and a molecular weight of 738.73 g/mol. Its IUPAC name is 3-[(4-acetamido-2-sulfophenyl)diazenyl]-6-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-5-hydroxy-4-methylnaphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 3-[(4-acetamido-2-sulfophenyl)diazenyl]-6-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-5-hydroxy-4-methylnaphthalene-2,7-disulfonic acid
• PubChem CID: 142839088
• Molecular Formula: C27H26N6O13S3
• Molecular Weight: 738.73 g/mol
• Exact Mass: 738.07
• IUPAC Name: 3-[(4-acetamido-2-sulfophenyl)diazenyl]-6-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-5-hydroxy-4-methylnaphthalene-2,7-disulfonic acid
• SMILES: COc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(NC(C)=O)cc4S(=O)(=O)O)c(C)c3c2O)c(OC)cc1N
• InChI: InChI=1S/C27H26N6O13S3/c1-12-24-14(8-23(49(42,43)44)26(27(24)35)33-31-18-11-19(45-3)16(28)10-20(18)46-4)7-22(48(39,40)41)25(12)32-30-17-6-5-15(29-13(2)34)9-21(17)47(36,37)38/h5-11,35H,28H2,1-4H3,(H,29,34)(H,36,37,38)(H,39,40,41)(H,42,43,44)/b32-30+,33-31+
• InChIKey: HSEIIUQBIOVSNY-RRPBDJRISA-N
• XLogP: 4.98
• TPSA: 306.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.73
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	6
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetamido-2-sulfophenyl)diazenyl]-6-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-5-hydroxy-4-methylnaphthalene-2,7-disulfonic acid?

The IUPAC name of 3-[(4-acetamido-2-sulfophenyl)diazenyl]-6-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-5-hydroxy-4-methylnaphthalene-2,7-disulfonic acid (CID 142839088) is 3-[(4-acetamido-2-sulfophenyl)diazenyl]-6-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-5-hydroxy-4-methylnaphthalene-2,7-disulfonic acid.

What is the SMILES notation for 3-[(4-acetamido-2-sulfophenyl)diazenyl]-6-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-5-hydroxy-4-methylnaphthalene-2,7-disulfonic acid?

The canonical SMILES for 3-[(4-acetamido-2-sulfophenyl)diazenyl]-6-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-5-hydroxy-4-methylnaphthalene-2,7-disulfonic acid is COc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(NC(C)=O)cc4S(=O)(=O)O)c(C)c3c2O)c(OC)cc1N.

What is the InChIKey of 3-[(4-acetamido-2-sulfophenyl)diazenyl]-6-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-5-hydroxy-4-methylnaphthalene-2,7-disulfonic acid?

The InChIKey is HSEIIUQBIOVSNY-RRPBDJRISA-N. The full InChI is InChI=1S/C27H26N6O13S3/c1-12-24-14(8-23(49(42,43)44)26(27(24)35)33-31-18-11-19(45-3)16(28)10-20(18)46-4)7-22(48(39,40)41)25(12)32-30-17-6-5-15(29-13(2)34)9-21(17)47(36,37)38/h5-11,35H,28H2,1-4H3,(H,29,34)(H,36,37,38)(H,39,40,41)(H,42,43,44)/b32-30+,33-31+.

What are the key properties of 3-[(4-acetamido-2-sulfophenyl)diazenyl]-6-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-5-hydroxy-4-methylnaphthalene-2,7-disulfonic acid?

3-[(4-acetamido-2-sulfophenyl)diazenyl]-6-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-5-hydroxy-4-methylnaphthalene-2,7-disulfonic acid has a molecular weight of 738.73 g/mol, XLogP of 4.98, 10 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-acetamido-2-sulfophenyl)diazenyl]-6-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-5-hydroxy-4-methylnaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 142839088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).