4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfinate

C19H11Cl2N6O6S2- — CID 140585723

About 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfinate

4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfinate (PubChem CID 140585723) has the molecular formula C19H11Cl2N6O6S2- and a molecular weight of 554.37 g/mol. Its IUPAC name is 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfinate.

Molecular Properties

• Compound Name: 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfinate
• PubChem CID: 140585723
• Molecular Formula: C19H11Cl2N6O6S2-
• Molecular Weight: 554.37 g/mol
• Exact Mass: 552.96
• IUPAC Name: 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfinate
• SMILES: O=S([O-])c1cc(Nc2nc(Cl)nc(Cl)n2)c2c(O)c(/N=N/c3ccccc3)c(S(=O)(=O)O)cc2c1
• InChI: InChI=1S/C19H12Cl2N6O6S2/c20-17-23-18(21)25-19(24-17)22-12-8-11(34(29)30)6-9-7-13(35(31,32)33)15(16(28)14(9)12)27-26-10-4-2-1-3-5-10/h1-8,28H,(H,29,30)(H,31,32,33)(H,22,23,24,25)/p-1/b27-26+
• InChIKey: ZZRXUUDJMQDZAD-CYYJNZCTSA-M
• XLogP: 4.68
• TPSA: 190.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.37
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
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': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfinate?

The IUPAC name of 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfinate (CID 140585723) is 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfinate.

What is the SMILES notation for 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfinate?

The canonical SMILES for 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfinate is O=S([O-])c1cc(Nc2nc(Cl)nc(Cl)n2)c2c(O)c(/N=N/c3ccccc3)c(S(=O)(=O)O)cc2c1.

What is the InChIKey of 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfinate?

The InChIKey is ZZRXUUDJMQDZAD-CYYJNZCTSA-M. The full InChI is InChI=1S/C19H12Cl2N6O6S2/c20-17-23-18(21)25-19(24-17)22-12-8-11(34(29)30)6-9-7-13(35(31,32)33)15(16(28)14(9)12)27-26-10-4-2-1-3-5-10/h1-8,28H,(H,29,30)(H,31,32,33)(H,22,23,24,25)/p-1/b27-26+.

What are the key properties of 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfinate?

4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfinate has a molecular weight of 554.37 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfinate is sourced from PubChem (CID 140585723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).