7-acetamido-4-hydroxy-3-[[4-[[4-(2-hydroxyethoxy)phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-2-sulfonic acid

C28H27N5O9S — CID 137230739

About 7-acetamido-4-hydroxy-3-[[4-[[4-(2-hydroxyethoxy)phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-2-sulfonic acid

7-acetamido-4-hydroxy-3-[[4-[[4-(2-hydroxyethoxy)phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 137230739) has the molecular formula C28H27N5O9S and a molecular weight of 609.62 g/mol. Its IUPAC name is 7-acetamido-4-hydroxy-3-[[4-[[4-(2-hydroxyethoxy)phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 7-acetamido-4-hydroxy-3-[[4-[[4-(2-hydroxyethoxy)phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 137230739
• Molecular Formula: C28H27N5O9S
• Molecular Weight: 609.62 g/mol
• Exact Mass: 609.15
• IUPAC Name: 7-acetamido-4-hydroxy-3-[[4-[[4-(2-hydroxyethoxy)phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-2-sulfonic acid
• SMILES: COc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(NC(C)=O)ccc3c2O)c(OC)cc1/N=N/c1ccc(OCCO)cc1
• InChI: InChI=1S/C28H27N5O9S/c1-16(35)29-19-6-9-21-17(12-19)13-26(43(37,38)39)27(28(21)36)33-32-23-15-24(40-2)22(14-25(23)41-3)31-30-18-4-7-20(8-5-18)42-11-10-34/h4-9,12-15,34,36H,10-11H2,1-3H3,(H,29,35)(H,37,38,39)/b31-30+,33-32+
• InChIKey: QSMRJFHZEQQZQO-CJQWSLHQSA-N
• XLogP: 5.97
• TPSA: 201.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	609.62
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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 7-acetamido-4-hydroxy-3-[[4-[[4-(2-hydroxyethoxy)phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of 7-acetamido-4-hydroxy-3-[[4-[[4-(2-hydroxyethoxy)phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-2-sulfonic acid (CID 137230739) is 7-acetamido-4-hydroxy-3-[[4-[[4-(2-hydroxyethoxy)phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-2-sulfonic acid.

What is the SMILES notation for 7-acetamido-4-hydroxy-3-[[4-[[4-(2-hydroxyethoxy)phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-2-sulfonic acid?

The canonical SMILES for 7-acetamido-4-hydroxy-3-[[4-[[4-(2-hydroxyethoxy)phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-2-sulfonic acid is COc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(NC(C)=O)ccc3c2O)c(OC)cc1/N=N/c1ccc(OCCO)cc1.

What is the InChIKey of 7-acetamido-4-hydroxy-3-[[4-[[4-(2-hydroxyethoxy)phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-2-sulfonic acid?

The InChIKey is QSMRJFHZEQQZQO-CJQWSLHQSA-N. The full InChI is InChI=1S/C28H27N5O9S/c1-16(35)29-19-6-9-21-17(12-19)13-26(43(37,38)39)27(28(21)36)33-32-23-15-24(40-2)22(14-25(23)41-3)31-30-18-4-7-20(8-5-18)42-11-10-34/h4-9,12-15,34,36H,10-11H2,1-3H3,(H,29,35)(H,37,38,39)/b31-30+,33-32+.

What are the key properties of 7-acetamido-4-hydroxy-3-[[4-[[4-(2-hydroxyethoxy)phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-2-sulfonic acid?

7-acetamido-4-hydroxy-3-[[4-[[4-(2-hydroxyethoxy)phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 609.62 g/mol, XLogP of 5.97, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-acetamido-4-hydroxy-3-[[4-[[4-(2-hydroxyethoxy)phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 137230739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).