4-hydroxy-3-[(2-methoxy-5-sulfophenyl)diazenyl]-7-(methylamino)-8-[(2-methyl-4-propylsulfonylphenyl)diazenyl]naphthalene-2-sulfonic acid

C28H29N5O10S3 — CID 136652758

About 4-hydroxy-3-[(2-methoxy-5-sulfophenyl)diazenyl]-7-(methylamino)-8-[(2-methyl-4-propylsulfonylphenyl)diazenyl]naphthalene-2-sulfonic acid

4-hydroxy-3-[(2-methoxy-5-sulfophenyl)diazenyl]-7-(methylamino)-8-[(2-methyl-4-propylsulfonylphenyl)diazenyl]naphthalene-2-sulfonic acid (PubChem CID 136652758) has the molecular formula C28H29N5O10S3 and a molecular weight of 691.77 g/mol. Its IUPAC name is 4-hydroxy-3-[(2-methoxy-5-sulfophenyl)diazenyl]-7-(methylamino)-8-[(2-methyl-4-propylsulfonylphenyl)diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 4-hydroxy-3-[(2-methoxy-5-sulfophenyl)diazenyl]-7-(methylamino)-8-[(2-methyl-4-propylsulfonylphenyl)diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 136652758
• Molecular Formula: C28H29N5O10S3
• Molecular Weight: 691.77 g/mol
• Exact Mass: 691.11
• IUPAC Name: 4-hydroxy-3-[(2-methoxy-5-sulfophenyl)diazenyl]-7-(methylamino)-8-[(2-methyl-4-propylsulfonylphenyl)diazenyl]naphthalene-2-sulfonic acid
• SMILES: CCCS(=O)(=O)c1ccc(/N=N/c2c(NC)ccc3c(O)c(/N=N/c4cc(S(=O)(=O)O)ccc4OC)c(S(=O)(=O)O)cc23)c(C)c1
• InChI: InChI=1S/C28H29N5O10S3/c1-5-12-44(35,36)17-6-9-21(16(2)13-17)30-32-26-20-15-25(46(40,41)42)27(28(34)19(20)8-10-22(26)29-3)33-31-23-14-18(45(37,38)39)7-11-24(23)43-4/h6-11,13-15,29,34H,5,12H2,1-4H3,(H,37,38,39)(H,40,41,42)/b32-30+,33-31+
• InChIKey: ISDONABVGWYSLW-RRPBDJRISA-N
• XLogP: 6.41
• TPSA: 233.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.77
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 4-hydroxy-3-[(2-methoxy-5-sulfophenyl)diazenyl]-7-(methylamino)-8-[(2-methyl-4-propylsulfonylphenyl)diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of 4-hydroxy-3-[(2-methoxy-5-sulfophenyl)diazenyl]-7-(methylamino)-8-[(2-methyl-4-propylsulfonylphenyl)diazenyl]naphthalene-2-sulfonic acid (CID 136652758) is 4-hydroxy-3-[(2-methoxy-5-sulfophenyl)diazenyl]-7-(methylamino)-8-[(2-methyl-4-propylsulfonylphenyl)diazenyl]naphthalene-2-sulfonic acid.

What is the SMILES notation for 4-hydroxy-3-[(2-methoxy-5-sulfophenyl)diazenyl]-7-(methylamino)-8-[(2-methyl-4-propylsulfonylphenyl)diazenyl]naphthalene-2-sulfonic acid?

The canonical SMILES for 4-hydroxy-3-[(2-methoxy-5-sulfophenyl)diazenyl]-7-(methylamino)-8-[(2-methyl-4-propylsulfonylphenyl)diazenyl]naphthalene-2-sulfonic acid is CCCS(=O)(=O)c1ccc(/N=N/c2c(NC)ccc3c(O)c(/N=N/c4cc(S(=O)(=O)O)ccc4OC)c(S(=O)(=O)O)cc23)c(C)c1.

What is the InChIKey of 4-hydroxy-3-[(2-methoxy-5-sulfophenyl)diazenyl]-7-(methylamino)-8-[(2-methyl-4-propylsulfonylphenyl)diazenyl]naphthalene-2-sulfonic acid?

The InChIKey is ISDONABVGWYSLW-RRPBDJRISA-N. The full InChI is InChI=1S/C28H29N5O10S3/c1-5-12-44(35,36)17-6-9-21(16(2)13-17)30-32-26-20-15-25(46(40,41)42)27(28(34)19(20)8-10-22(26)29-3)33-31-23-14-18(45(37,38)39)7-11-24(23)43-4/h6-11,13-15,29,34H,5,12H2,1-4H3,(H,37,38,39)(H,40,41,42)/b32-30+,33-31+.

What are the key properties of 4-hydroxy-3-[(2-methoxy-5-sulfophenyl)diazenyl]-7-(methylamino)-8-[(2-methyl-4-propylsulfonylphenyl)diazenyl]naphthalene-2-sulfonic acid?

4-hydroxy-3-[(2-methoxy-5-sulfophenyl)diazenyl]-7-(methylamino)-8-[(2-methyl-4-propylsulfonylphenyl)diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 691.77 g/mol, XLogP of 6.41, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-3-[(2-methoxy-5-sulfophenyl)diazenyl]-7-(methylamino)-8-[(2-methyl-4-propylsulfonylphenyl)diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 136652758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).