4-amino-3-[(2,5-dimethoxy-4-propylsulfonylphenyl)diazenyl]-6-[(4-ethylsulfonyl-2,5-dimethoxyphenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid

C31H35N5O12S3 — CID 157326236

About 4-amino-3-[(2,5-dimethoxy-4-propylsulfonylphenyl)diazenyl]-6-[(4-ethylsulfonyl-2,5-dimethoxyphenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid

4-amino-3-[(2,5-dimethoxy-4-propylsulfonylphenyl)diazenyl]-6-[(4-ethylsulfonyl-2,5-dimethoxyphenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid (PubChem CID 157326236) has the molecular formula C31H35N5O12S3 and a molecular weight of 765.84 g/mol. Its IUPAC name is 4-amino-3-[(2,5-dimethoxy-4-propylsulfonylphenyl)diazenyl]-6-[(4-ethylsulfonyl-2,5-dimethoxyphenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 4-amino-3-[(2,5-dimethoxy-4-propylsulfonylphenyl)diazenyl]-6-[(4-ethylsulfonyl-2,5-dimethoxyphenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid
• PubChem CID: 157326236
• Molecular Formula: C31H35N5O12S3
• Molecular Weight: 765.84 g/mol
• Exact Mass: 765.14
• IUPAC Name: 4-amino-3-[(2,5-dimethoxy-4-propylsulfonylphenyl)diazenyl]-6-[(4-ethylsulfonyl-2,5-dimethoxyphenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid
• SMILES: CCCS(=O)(=O)c1cc(OC)c(/N=N/c2c(S(=O)(=O)O)cc3ccc(/N=N/c4cc(OC)c(S(=O)(=O)CC)cc4OC)c(O)c3c2N)cc1OC
• InChI: InChI=1S/C31H35N5O12S3/c1-7-11-50(40,41)26-16-22(46-4)20(14-24(26)48-6)35-36-30-27(51(42,43)44)12-17-9-10-18(31(37)28(17)29(30)32)33-34-19-13-23(47-5)25(15-21(19)45-3)49(38,39)8-2/h9-10,12-16,37H,7-8,11,32H2,1-6H3,(H,42,43,44)/b34-33+,36-35+
• InChIKey: AWQFAESPORDJSO-WXBFSDFVSA-N
• XLogP: 6.22
• TPSA: 255.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.84
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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 4-amino-3-[(2,5-dimethoxy-4-propylsulfonylphenyl)diazenyl]-6-[(4-ethylsulfonyl-2,5-dimethoxyphenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid?

The IUPAC name of 4-amino-3-[(2,5-dimethoxy-4-propylsulfonylphenyl)diazenyl]-6-[(4-ethylsulfonyl-2,5-dimethoxyphenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid (CID 157326236) is 4-amino-3-[(2,5-dimethoxy-4-propylsulfonylphenyl)diazenyl]-6-[(4-ethylsulfonyl-2,5-dimethoxyphenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid.

What is the SMILES notation for 4-amino-3-[(2,5-dimethoxy-4-propylsulfonylphenyl)diazenyl]-6-[(4-ethylsulfonyl-2,5-dimethoxyphenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid?

The canonical SMILES for 4-amino-3-[(2,5-dimethoxy-4-propylsulfonylphenyl)diazenyl]-6-[(4-ethylsulfonyl-2,5-dimethoxyphenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid is CCCS(=O)(=O)c1cc(OC)c(/N=N/c2c(S(=O)(=O)O)cc3ccc(/N=N/c4cc(OC)c(S(=O)(=O)CC)cc4OC)c(O)c3c2N)cc1OC.

What is the InChIKey of 4-amino-3-[(2,5-dimethoxy-4-propylsulfonylphenyl)diazenyl]-6-[(4-ethylsulfonyl-2,5-dimethoxyphenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid?

The InChIKey is AWQFAESPORDJSO-WXBFSDFVSA-N. The full InChI is InChI=1S/C31H35N5O12S3/c1-7-11-50(40,41)26-16-22(46-4)20(14-24(26)48-6)35-36-30-27(51(42,43)44)12-17-9-10-18(31(37)28(17)29(30)32)33-34-19-13-23(47-5)25(15-21(19)45-3)49(38,39)8-2/h9-10,12-16,37H,7-8,11,32H2,1-6H3,(H,42,43,44)/b34-33+,36-35+.

What are the key properties of 4-amino-3-[(2,5-dimethoxy-4-propylsulfonylphenyl)diazenyl]-6-[(4-ethylsulfonyl-2,5-dimethoxyphenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid?

4-amino-3-[(2,5-dimethoxy-4-propylsulfonylphenyl)diazenyl]-6-[(4-ethylsulfonyl-2,5-dimethoxyphenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 765.84 g/mol, XLogP of 6.22, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[(2,5-dimethoxy-4-propylsulfonylphenyl)diazenyl]-6-[(4-ethylsulfonyl-2,5-dimethoxyphenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 157326236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).