5-amino-4-hydroxy-3-[(3-methylphenyl)diazenyl]-6-[(4-prop-2-enylphenyl)diazenyl]naphthalene-2-sulfonic acid

C26H23N5O4S — CID 137095396

About 5-amino-4-hydroxy-3-[(3-methylphenyl)diazenyl]-6-[(4-prop-2-enylphenyl)diazenyl]naphthalene-2-sulfonic acid

5-amino-4-hydroxy-3-[(3-methylphenyl)diazenyl]-6-[(4-prop-2-enylphenyl)diazenyl]naphthalene-2-sulfonic acid (PubChem CID 137095396) has the molecular formula C26H23N5O4S and a molecular weight of 501.57 g/mol. Its IUPAC name is 5-amino-4-hydroxy-3-[(3-methylphenyl)diazenyl]-6-[(4-prop-2-enylphenyl)diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 5-amino-4-hydroxy-3-[(3-methylphenyl)diazenyl]-6-[(4-prop-2-enylphenyl)diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 137095396
• Molecular Formula: C26H23N5O4S
• Molecular Weight: 501.57 g/mol
• Exact Mass: 501.15
• IUPAC Name: 5-amino-4-hydroxy-3-[(3-methylphenyl)diazenyl]-6-[(4-prop-2-enylphenyl)diazenyl]naphthalene-2-sulfonic acid
• SMILES: C=CCc1ccc(/N=N/c2ccc3cc(S(=O)(=O)O)c(/N=N/c4cccc(C)c4)c(O)c3c2N)cc1
• InChI: InChI=1S/C26H23N5O4S/c1-3-5-17-8-11-19(12-9-17)28-30-21-13-10-18-15-22(36(33,34)35)25(26(32)23(18)24(21)27)31-29-20-7-4-6-16(2)14-20/h3-4,6-15,32H,1,5,27H2,2H3,(H,33,34,35)/b30-28+,31-29+
• InChIKey: XDSGETNUAUYAMO-FUEWEDNTSA-N
• XLogP: 7.24
• TPSA: 150.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.57
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-hydroxy-3-[(3-methylphenyl)diazenyl]-6-[(4-prop-2-enylphenyl)diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of 5-amino-4-hydroxy-3-[(3-methylphenyl)diazenyl]-6-[(4-prop-2-enylphenyl)diazenyl]naphthalene-2-sulfonic acid (CID 137095396) is 5-amino-4-hydroxy-3-[(3-methylphenyl)diazenyl]-6-[(4-prop-2-enylphenyl)diazenyl]naphthalene-2-sulfonic acid.

What is the SMILES notation for 5-amino-4-hydroxy-3-[(3-methylphenyl)diazenyl]-6-[(4-prop-2-enylphenyl)diazenyl]naphthalene-2-sulfonic acid?

The canonical SMILES for 5-amino-4-hydroxy-3-[(3-methylphenyl)diazenyl]-6-[(4-prop-2-enylphenyl)diazenyl]naphthalene-2-sulfonic acid is C=CCc1ccc(/N=N/c2ccc3cc(S(=O)(=O)O)c(/N=N/c4cccc(C)c4)c(O)c3c2N)cc1.

What is the InChIKey of 5-amino-4-hydroxy-3-[(3-methylphenyl)diazenyl]-6-[(4-prop-2-enylphenyl)diazenyl]naphthalene-2-sulfonic acid?

The InChIKey is XDSGETNUAUYAMO-FUEWEDNTSA-N. The full InChI is InChI=1S/C26H23N5O4S/c1-3-5-17-8-11-19(12-9-17)28-30-21-13-10-18-15-22(36(33,34)35)25(26(32)23(18)24(21)27)31-29-20-7-4-6-16(2)14-20/h3-4,6-15,32H,1,5,27H2,2H3,(H,33,34,35)/b30-28+,31-29+.

What are the key properties of 5-amino-4-hydroxy-3-[(3-methylphenyl)diazenyl]-6-[(4-prop-2-enylphenyl)diazenyl]naphthalene-2-sulfonic acid?

5-amino-4-hydroxy-3-[(3-methylphenyl)diazenyl]-6-[(4-prop-2-enylphenyl)diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 501.57 g/mol, XLogP of 7.24, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-4-hydroxy-3-[(3-methylphenyl)diazenyl]-6-[(4-prop-2-enylphenyl)diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 137095396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).