4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-7-(4-methyltrioxathietan-4-yl)-6-phenyldiazenylnaphthalene-2-sulfonate

C20H13Cl2N6O7S2- — CID 135787074

About 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-7-(4-methyltrioxathietan-4-yl)-6-phenyldiazenylnaphthalene-2-sulfonate

4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-7-(4-methyltrioxathietan-4-yl)-6-phenyldiazenylnaphthalene-2-sulfonate (PubChem CID 135787074) has the molecular formula C20H13Cl2N6O7S2- and a molecular weight of 584.40 g/mol. Its IUPAC name is 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-7-(4-methyltrioxathietan-4-yl)-6-phenyldiazenylnaphthalene-2-sulfonate.

Molecular Properties

• Compound Name: 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-7-(4-methyltrioxathietan-4-yl)-6-phenyldiazenylnaphthalene-2-sulfonate
• PubChem CID: 135787074
• Molecular Formula: C20H13Cl2N6O7S2-
• Molecular Weight: 584.40 g/mol
• Exact Mass: 582.97
• IUPAC Name: 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-7-(4-methyltrioxathietan-4-yl)-6-phenyldiazenylnaphthalene-2-sulfonate
• SMILES: CS1(c2cc3cc(S(=O)(=O)[O-])cc(Nc4nc(Cl)nc(Cl)n4)c3c(O)c2/N=N/c2ccccc2)OOO1
• InChI: InChI=1S/C20H14Cl2N6O7S2/c1-36(34-33-35-36)14-8-10-7-12(37(30,31)32)9-13(23-20-25-18(21)24-19(22)26-20)15(10)17(29)16(14)28-27-11-5-3-2-4-6-11/h2-9,29H,1H3,(H,30,31,32)(H,23,24,25,26)/p-1/b28-27+
• InChIKey: IFAJESOQOYBXCO-BYYHNAKLSA-M
• XLogP: 5.62
• TPSA: 180.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	584.40
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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-7-(4-methyltrioxathietan-4-yl)-6-phenyldiazenylnaphthalene-2-sulfonate?

The IUPAC name of 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-7-(4-methyltrioxathietan-4-yl)-6-phenyldiazenylnaphthalene-2-sulfonate (CID 135787074) is 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-7-(4-methyltrioxathietan-4-yl)-6-phenyldiazenylnaphthalene-2-sulfonate.

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

The canonical SMILES for 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-7-(4-methyltrioxathietan-4-yl)-6-phenyldiazenylnaphthalene-2-sulfonate is CS1(c2cc3cc(S(=O)(=O)[O-])cc(Nc4nc(Cl)nc(Cl)n4)c3c(O)c2/N=N/c2ccccc2)OOO1.

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

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

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

4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-7-(4-methyltrioxathietan-4-yl)-6-phenyldiazenylnaphthalene-2-sulfonate has a molecular weight of 584.40 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 13 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-7-(4-methyltrioxathietan-4-yl)-6-phenyldiazenylnaphthalene-2-sulfonate is sourced from PubChem (CID 135787074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).