7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

C32H29N5O8S2 — CID 157424812

About 7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 157424812) has the molecular formula C32H29N5O8S2 and a molecular weight of 675.75 g/mol. Its IUPAC name is 7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
• PubChem CID: 157424812
• Molecular Formula: C32H29N5O8S2
• Molecular Weight: 675.75 g/mol
• Exact Mass: 675.15
• IUPAC Name: 7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
• SMILES: CCS(=O)(=O)c1ccc(/N=N/c2cc(OC)c(/N=N/c3c(S(=O)(=O)O)cc4cc(Nc5ccccc5)ccc4c3O)cc2OC)cc1
• InChI: InChI=1S/C32H29N5O8S2/c1-4-46(39,40)24-13-10-22(11-14-24)34-35-26-18-29(45-3)27(19-28(26)44-2)36-37-31-30(47(41,42)43)17-20-16-23(12-15-25(20)32(31)38)33-21-8-6-5-7-9-21/h5-19,33,38H,4H2,1-3H3,(H,41,42,43)/b35-34+,37-36+
• InChIKey: PTULXRKOIRFBKN-XGMUGIETSA-N
• XLogP: 8.18
• TPSA: 188.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	675.75
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	3
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-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The IUPAC name of 7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (CID 157424812) is 7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.

What is the SMILES notation for 7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The canonical SMILES for 7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is CCS(=O)(=O)c1ccc(/N=N/c2cc(OC)c(/N=N/c3c(S(=O)(=O)O)cc4cc(Nc5ccccc5)ccc4c3O)cc2OC)cc1.

What is the InChIKey of 7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The InChIKey is PTULXRKOIRFBKN-XGMUGIETSA-N. The full InChI is InChI=1S/C32H29N5O8S2/c1-4-46(39,40)24-13-10-22(11-14-24)34-35-26-18-29(45-3)27(19-28(26)44-2)36-37-31-30(47(41,42)43)17-20-16-23(12-15-25(20)32(31)38)33-21-8-6-5-7-9-21/h5-19,33,38H,4H2,1-3H3,(H,41,42,43)/b35-34+,37-36+.

What are the key properties of 7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 675.75 g/mol, XLogP of 8.18, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 157424812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).