disodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-6-[(4-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate

C20H12Cl2N6Na2O8S2 — CID 102269320

About disodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-6-[(4-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate

disodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-6-[(4-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate (PubChem CID 102269320) has the molecular formula C20H12Cl2N6Na2O8S2 and a molecular weight of 645.37 g/mol. Its IUPAC name is disodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-6-[(4-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate.

Molecular Properties

• Compound Name: disodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-6-[(4-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
• PubChem CID: 102269320
• Molecular Formula: C20H12Cl2N6Na2O8S2
• Molecular Weight: 645.37 g/mol
• Exact Mass: 643.93
• IUPAC Name: disodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-6-[(4-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
• SMILES: COc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc(Nc4nc(Cl)nc(Cl)n4)c3c2[O-])cc1.[Na+].[Na+]
• InChI: InChI=1S/C20H14Cl2N6O8S2.2Na/c1-36-11-4-2-10(3-5-11)27-28-16-14(38(33,34)35)7-9-6-12(37(30,31)32)8-13(15(9)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: PWASJKRQGCLICA-JZYARHMISA-L
• XLogP: -2.27
• TPSA: 219.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.37
LogP ≤ 5	-2.27
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-6-[(4-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate?

The IUPAC name of disodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-6-[(4-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate (CID 102269320) is disodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-6-[(4-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate.

What is the SMILES notation for disodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-6-[(4-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate?

The canonical SMILES for disodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-6-[(4-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate is COc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc(Nc4nc(Cl)nc(Cl)n4)c3c2[O-])cc1.[Na+].[Na+].

What is the InChIKey of disodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-6-[(4-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate?

The InChIKey is PWASJKRQGCLICA-JZYARHMISA-L. The full InChI is InChI=1S/C20H14Cl2N6O8S2.2Na/c1-36-11-4-2-10(3-5-11)27-28-16-14(38(33,34)35)7-9-6-12(37(30,31)32)8-13(15(9)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 disodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-6-[(4-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate?

disodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-6-[(4-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate has a molecular weight of 645.37 g/mol, XLogP of -2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-6-[(4-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate is sourced from PubChem (CID 102269320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).