5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methylphenyl)diazenyl]naphthalene-2,7-disulfonic acid

C20H14Cl2N6O7S2 — CID 135755752

About 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methylphenyl)diazenyl]naphthalene-2,7-disulfonic acid

5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methylphenyl)diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 135755752) has the molecular formula C20H14Cl2N6O7S2 and a molecular weight of 585.41 g/mol. Its IUPAC name is 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methylphenyl)diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methylphenyl)diazenyl]naphthalene-2,7-disulfonic acid
• PubChem CID: 135755752
• Molecular Formula: C20H14Cl2N6O7S2
• Molecular Weight: 585.41 g/mol
• Exact Mass: 583.97
• IUPAC Name: 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methylphenyl)diazenyl]naphthalene-2,7-disulfonic acid
• SMILES: Cc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(Nc4nc(Cl)nc(Cl)n4)c3c2O)cc1
• InChI: InChI=1S/C20H14Cl2N6O7S2/c1-9-2-4-11(5-3-9)27-28-16-14(37(33,34)35)7-10-6-12(36(30,31)32)8-13(15(10)17(16)29)23-20-25-18(21)24-19(22)26-20/h2-8,29H,1H3,(H,30,31,32)(H,33,34,35)(H,23,24,25,26)/b28-27+
• InChIKey: ZZIXZVKSACLTCQ-BYYHNAKLSA-N
• XLogP: 5.00
• TPSA: 204.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.41
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methylphenyl)diazenyl]naphthalene-2,7-disulfonic acid?

The IUPAC name of 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methylphenyl)diazenyl]naphthalene-2,7-disulfonic acid (CID 135755752) is 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methylphenyl)diazenyl]naphthalene-2,7-disulfonic acid.

What is the SMILES notation for 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methylphenyl)diazenyl]naphthalene-2,7-disulfonic acid?

The canonical SMILES for 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methylphenyl)diazenyl]naphthalene-2,7-disulfonic acid is Cc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(Nc4nc(Cl)nc(Cl)n4)c3c2O)cc1.

What is the InChIKey of 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methylphenyl)diazenyl]naphthalene-2,7-disulfonic acid?

The InChIKey is ZZIXZVKSACLTCQ-BYYHNAKLSA-N. The full InChI is InChI=1S/C20H14Cl2N6O7S2/c1-9-2-4-11(5-3-9)27-28-16-14(37(33,34)35)7-10-6-12(36(30,31)32)8-13(15(10)17(16)29)23-20-25-18(21)24-19(22)26-20/h2-8,29H,1H3,(H,30,31,32)(H,33,34,35)(H,23,24,25,26)/b28-27+.

What are the key properties of 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methylphenyl)diazenyl]naphthalene-2,7-disulfonic acid?

5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methylphenyl)diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 585.41 g/mol, XLogP of 5.00, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methylphenyl)diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 135755752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).