7-amino-4-hydroxy-3-[[4-[(4-hydroxy-2-methoxyphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalene-2-sulfonic acid

C25H23N5O7S — CID 137230687

About 7-amino-4-hydroxy-3-[[4-[(4-hydroxy-2-methoxyphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalene-2-sulfonic acid

7-amino-4-hydroxy-3-[[4-[(4-hydroxy-2-methoxyphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 137230687) has the molecular formula C25H23N5O7S and a molecular weight of 537.55 g/mol. Its IUPAC name is 7-amino-4-hydroxy-3-[[4-[(4-hydroxy-2-methoxyphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 7-amino-4-hydroxy-3-[[4-[(4-hydroxy-2-methoxyphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 137230687
• Molecular Formula: C25H23N5O7S
• Molecular Weight: 537.55 g/mol
• Exact Mass: 537.13
• IUPAC Name: 7-amino-4-hydroxy-3-[[4-[(4-hydroxy-2-methoxyphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
• SMILES: COc1cc(O)ccc1/N=N/c1cc(OC)c(/N=N/c2c(S(=O)(=O)O)cc3cc(N)ccc3c2O)cc1C
• InChI: InChI=1S/C25H23N5O7S/c1-13-8-20(22(37-3)12-19(13)28-27-18-7-5-16(31)11-21(18)36-2)29-30-24-23(38(33,34)35)10-14-9-15(26)4-6-17(14)25(24)32/h4-12,31-32H,26H2,1-3H3,(H,33,34,35)/b28-27+,30-29+
• InChIKey: VAABQWRKQWOMAN-XOXGWFOHSA-N
• XLogP: 6.24
• TPSA: 188.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	537.55
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 7-amino-4-hydroxy-3-[[4-[(4-hydroxy-2-methoxyphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of 7-amino-4-hydroxy-3-[[4-[(4-hydroxy-2-methoxyphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalene-2-sulfonic acid (CID 137230687) is 7-amino-4-hydroxy-3-[[4-[(4-hydroxy-2-methoxyphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalene-2-sulfonic acid.

What is the SMILES notation for 7-amino-4-hydroxy-3-[[4-[(4-hydroxy-2-methoxyphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalene-2-sulfonic acid?

The canonical SMILES for 7-amino-4-hydroxy-3-[[4-[(4-hydroxy-2-methoxyphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalene-2-sulfonic acid is COc1cc(O)ccc1/N=N/c1cc(OC)c(/N=N/c2c(S(=O)(=O)O)cc3cc(N)ccc3c2O)cc1C.

What is the InChIKey of 7-amino-4-hydroxy-3-[[4-[(4-hydroxy-2-methoxyphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalene-2-sulfonic acid?

The InChIKey is VAABQWRKQWOMAN-XOXGWFOHSA-N. The full InChI is InChI=1S/C25H23N5O7S/c1-13-8-20(22(37-3)12-19(13)28-27-18-7-5-16(31)11-21(18)36-2)29-30-24-23(38(33,34)35)10-14-9-15(26)4-6-17(14)25(24)32/h4-12,31-32H,26H2,1-3H3,(H,33,34,35)/b28-27+,30-29+.

What are the key properties of 7-amino-4-hydroxy-3-[[4-[(4-hydroxy-2-methoxyphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalene-2-sulfonic acid?

7-amino-4-hydroxy-3-[[4-[(4-hydroxy-2-methoxyphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 537.55 g/mol, XLogP of 6.24, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-4-hydroxy-3-[[4-[(4-hydroxy-2-methoxyphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 137230687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).