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

C26H20ClN7O7S2 — CID 137095405

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

5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid (PubChem CID 137095405) has the molecular formula C26H20ClN7O7S2 and a molecular weight of 642.08 g/mol. Its IUPAC name is 5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 137095405
• Molecular Formula: C26H20ClN7O7S2
• Molecular Weight: 642.08 g/mol
• Exact Mass: 641.06
• IUPAC Name: 5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
• SMILES: Cc1ccccc1Nc1nc(Cl)nc(Nc2cccc3cc(S(=O)(=O)O)c(/N=N/c4ccccc4S(=O)(=O)O)c(O)c23)n1
• InChI: InChI=1S/C26H20ClN7O7S2/c1-14-7-2-3-9-16(14)28-25-30-24(27)31-26(32-25)29-18-11-6-8-15-13-20(43(39,40)41)22(23(35)21(15)18)34-33-17-10-4-5-12-19(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: DKIGOWPJHGORHF-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 5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of 5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid (CID 137095405) is 5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid.

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

The canonical SMILES for 5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid is Cc1ccccc1Nc1nc(Cl)nc(Nc2cccc3cc(S(=O)(=O)O)c(/N=N/c4ccccc4S(=O)(=O)O)c(O)c23)n1.

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

The InChIKey is DKIGOWPJHGORHF-JEIPZWNWSA-N. The full InChI is InChI=1S/C26H20ClN7O7S2/c1-14-7-2-3-9-16(14)28-25-30-24(27)31-26(32-25)29-18-11-6-8-15-13-20(43(39,40)41)22(23(35)21(15)18)34-33-17-10-4-5-12-19(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 5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?

5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)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 5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 137095405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).