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

C20H11Cl2N5Na2O8S2 — CID 102047005

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

disodium;4-(4,6-dichloro-1,3,5-triazin-2-yl)-6-[(4-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate (PubChem CID 102047005) has the molecular formula C20H11Cl2N5Na2O8S2 and a molecular weight of 630.36 g/mol. Its IUPAC name is disodium;4-(4,6-dichloro-1,3,5-triazin-2-yl)-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)-6-[(4-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
• PubChem CID: 102047005
• Molecular Formula: C20H11Cl2N5Na2O8S2
• Molecular Weight: 630.36 g/mol
• Exact Mass: 628.92
• IUPAC Name: disodium;4-(4,6-dichloro-1,3,5-triazin-2-yl)-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(-c4nc(Cl)nc(Cl)n4)c3c2[O-])cc1.[Na+].[Na+]
• InChI: InChI=1S/C20H13Cl2N5O8S2.2Na/c1-35-11-4-2-10(3-5-11)26-27-16-14(37(32,33)34)7-9-6-12(36(29,30)31)8-13(15(9)17(16)28)18-23-19(21)25-20(22)24-18;;/h2-8,28H,1H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/b27-26+
• InChIKey: KDZHFHKNZTYNBJ-YOYNBWDYSA-L
• XLogP: -2.35
• TPSA: 207.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.36
LogP ≤ 5	-2.35
H-Bond Donors ≤ 5	1
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 disodium;4-(4,6-dichloro-1,3,5-triazin-2-yl)-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)-6-[(4-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate (CID 102047005) is disodium;4-(4,6-dichloro-1,3,5-triazin-2-yl)-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)-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)-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(-c4nc(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)-6-[(4-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate?

The InChIKey is KDZHFHKNZTYNBJ-YOYNBWDYSA-L. The full InChI is InChI=1S/C20H13Cl2N5O8S2.2Na/c1-35-11-4-2-10(3-5-11)26-27-16-14(37(32,33)34)7-9-6-12(36(29,30)31)8-13(15(9)17(16)28)18-23-19(21)25-20(22)24-18;;/h2-8,28H,1H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/b27-26+;;.

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

disodium;4-(4,6-dichloro-1,3,5-triazin-2-yl)-6-[(4-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate has a molecular weight of 630.36 g/mol, XLogP of -2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;4-(4,6-dichloro-1,3,5-triazin-2-yl)-6-[(4-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate is sourced from PubChem (CID 102047005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).