4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonic acid

C26H20ClN7O7S2 — CID 137253692

About 4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonic acid

4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonic acid (PubChem CID 137253692) has the molecular formula C26H20ClN7O7S2 and a molecular weight of 642.08 g/mol. Its IUPAC name is 4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 137253692
• Molecular Formula: C26H20ClN7O7S2
• Molecular Weight: 642.08 g/mol
• Exact Mass: 641.06
• IUPAC Name: 4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonic acid
• SMILES: Cc1ccc(/N=N/c2ccc3cc(S(=O)(=O)O)cc(Nc4nc(Cl)nc(Nc5cccc(S(=O)(=O)O)c5)n4)c3c2O)cc1
• InChI: InChI=1S/C26H20ClN7O7S2/c1-14-5-8-16(9-6-14)33-34-20-10-7-15-11-19(43(39,40)41)13-21(22(15)23(20)35)29-26-31-24(27)30-25(32-26)28-17-3-2-4-18(12-17)42(36,37)38/h2-13,35H,1H3,(H,36,37,38)(H,39,40,41)(H2,28,29,30,31,32)/b34-33+
• InChIKey: HFZWHFIEGJUUMS-JEIPZWNWSA-N
• XLogP: 6.09
• TPSA: 216.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	642.08
LogP ≤ 5	6.09
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 4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of 4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonic acid (CID 137253692) is 4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonic acid.

What is the SMILES notation for 4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonic acid?

The canonical SMILES for 4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonic acid is Cc1ccc(/N=N/c2ccc3cc(S(=O)(=O)O)cc(Nc4nc(Cl)nc(Nc5cccc(S(=O)(=O)O)c5)n4)c3c2O)cc1.

What is the InChIKey of 4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonic acid?

The InChIKey is HFZWHFIEGJUUMS-JEIPZWNWSA-N. The full InChI is InChI=1S/C26H20ClN7O7S2/c1-14-5-8-16(9-6-14)33-34-20-10-7-15-11-19(43(39,40)41)13-21(22(15)23(20)35)29-26-31-24(27)30-25(32-26)28-17-3-2-4-18(12-17)42(36,37)38/h2-13,35H,1H3,(H,36,37,38)(H,39,40,41)(H2,28,29,30,31,32)/b34-33+.

What are the key properties of 4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonic acid?

4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 642.08 g/mol, XLogP of 6.09, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 137253692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).