potassium;sodium;2-[[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-5-methylbenzenesulfonate

C20H12Cl2KN6NaO7S2 — CID 170846467

About potassium;sodium;2-[[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-5-methylbenzenesulfonate

potassium;sodium;2-[[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-5-methylbenzenesulfonate (PubChem CID 170846467) has the molecular formula C20H12Cl2KN6NaO7S2 and a molecular weight of 645.48 g/mol. Its IUPAC name is potassium;sodium;2-[[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-5-methylbenzenesulfonate.

Molecular Properties

• Compound Name: potassium;sodium;2-[[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-5-methylbenzenesulfonate
• PubChem CID: 170846467
• Molecular Formula: C20H12Cl2KN6NaO7S2
• Molecular Weight: 645.48 g/mol
• Exact Mass: 643.91
• IUPAC Name: potassium;sodium;2-[[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-5-methylbenzenesulfonate
• SMILES: Cc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(Nc4nc(Cl)nc(Cl)n4)ccc3c2[O-])c(S(=O)(=O)[O-])c1.[K+].[Na+]
• InChI: InChI=1S/C20H14Cl2N6O7S2.K.Na/c1-9-2-5-13(14(6-9)36(30,31)32)27-28-16-15(37(33,34)35)8-10-7-11(3-4-12(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);;/q;2*+1/p-2/b28-27+
• InChIKey: JCJMJOOVWVXMBR-JZYARHMISA-L
• XLogP: -1.97
• TPSA: 210.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.48
LogP ≤ 5	-1.97
H-Bond Donors ≤ 5	2
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 potassium;sodium;2-[[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-5-methylbenzenesulfonate?

The IUPAC name of potassium;sodium;2-[[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-5-methylbenzenesulfonate (CID 170846467) is potassium;sodium;2-[[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-5-methylbenzenesulfonate.

What is the SMILES notation for potassium;sodium;2-[[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-5-methylbenzenesulfonate?

The canonical SMILES for potassium;sodium;2-[[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-5-methylbenzenesulfonate is Cc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(Nc4nc(Cl)nc(Cl)n4)ccc3c2[O-])c(S(=O)(=O)[O-])c1.[K+].[Na+].

What is the InChIKey of potassium;sodium;2-[[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-5-methylbenzenesulfonate?

The InChIKey is JCJMJOOVWVXMBR-JZYARHMISA-L. The full InChI is InChI=1S/C20H14Cl2N6O7S2.K.Na/c1-9-2-5-13(14(6-9)36(30,31)32)27-28-16-15(37(33,34)35)8-10-7-11(3-4-12(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);;/q;2*+1/p-2/b28-27+;;.

What are the key properties of potassium;sodium;2-[[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-5-methylbenzenesulfonate?

potassium;sodium;2-[[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-5-methylbenzenesulfonate has a molecular weight of 645.48 g/mol, XLogP of -1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;sodium;2-[[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-5-methylbenzenesulfonate is sourced from PubChem (CID 170846467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).