3-[(2,6-dibromo-4-methylphenyl)diazenyl]-4,5-dihydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid

C23H16Br2N4O11S3 — CID 136740113

About 3-[(2,6-dibromo-4-methylphenyl)diazenyl]-4,5-dihydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid

3-[(2,6-dibromo-4-methylphenyl)diazenyl]-4,5-dihydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 136740113) has the molecular formula C23H16Br2N4O11S3 and a molecular weight of 780.41 g/mol. Its IUPAC name is 3-[(2,6-dibromo-4-methylphenyl)diazenyl]-4,5-dihydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 3-[(2,6-dibromo-4-methylphenyl)diazenyl]-4,5-dihydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
• PubChem CID: 136740113
• Molecular Formula: C23H16Br2N4O11S3
• Molecular Weight: 780.41 g/mol
• Exact Mass: 777.83
• IUPAC Name: 3-[(2,6-dibromo-4-methylphenyl)diazenyl]-4,5-dihydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
• SMILES: Cc1cc(Br)c(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccccc4S(=O)(=O)O)c(O)c3c2O)c(Br)c1
• InChI: InChI=1S/C23H16Br2N4O11S3/c1-10-6-12(24)19(13(25)7-10)27-29-21-17(43(38,39)40)9-11-8-16(42(35,36)37)20(22(30)18(11)23(21)31)28-26-14-4-2-3-5-15(14)41(32,33)34/h2-9,30-31H,1H3,(H,32,33,34)(H,35,36,37)(H,38,39,40)/b28-26+,29-27+
• InChIKey: ZJGDWDYVSQNJKC-TUUFZWAFSA-N
• XLogP: 6.66
• TPSA: 253.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.41
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	5
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 3-[(2,6-dibromo-4-methylphenyl)diazenyl]-4,5-dihydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid?

The IUPAC name of 3-[(2,6-dibromo-4-methylphenyl)diazenyl]-4,5-dihydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid (CID 136740113) is 3-[(2,6-dibromo-4-methylphenyl)diazenyl]-4,5-dihydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid.

What is the SMILES notation for 3-[(2,6-dibromo-4-methylphenyl)diazenyl]-4,5-dihydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid?

The canonical SMILES for 3-[(2,6-dibromo-4-methylphenyl)diazenyl]-4,5-dihydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid is Cc1cc(Br)c(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccccc4S(=O)(=O)O)c(O)c3c2O)c(Br)c1.

What is the InChIKey of 3-[(2,6-dibromo-4-methylphenyl)diazenyl]-4,5-dihydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid?

The InChIKey is ZJGDWDYVSQNJKC-TUUFZWAFSA-N. The full InChI is InChI=1S/C23H16Br2N4O11S3/c1-10-6-12(24)19(13(25)7-10)27-29-21-17(43(38,39)40)9-11-8-16(42(35,36)37)20(22(30)18(11)23(21)31)28-26-14-4-2-3-5-15(14)41(32,33)34/h2-9,30-31H,1H3,(H,32,33,34)(H,35,36,37)(H,38,39,40)/b28-26+,29-27+.

What are the key properties of 3-[(2,6-dibromo-4-methylphenyl)diazenyl]-4,5-dihydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid?

3-[(2,6-dibromo-4-methylphenyl)diazenyl]-4,5-dihydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 780.41 g/mol, XLogP of 6.66, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,6-dibromo-4-methylphenyl)diazenyl]-4,5-dihydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136740113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).