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

C13H6Cl2N4Na2O7S2 — CID 102057857

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

disodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-oxido-7-sulfonaphthalene-2-sulfonate (PubChem CID 102057857) has the molecular formula C13H6Cl2N4Na2O7S2 and a molecular weight of 511.23 g/mol. Its IUPAC name is disodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-oxido-7-sulfonaphthalene-2-sulfonate.

Molecular Properties

• Compound Name: disodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-oxido-7-sulfonaphthalene-2-sulfonate
• PubChem CID: 102057857
• Molecular Formula: C13H6Cl2N4Na2O7S2
• Molecular Weight: 511.23 g/mol
• Exact Mass: 509.89
• IUPAC Name: disodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-oxido-7-sulfonaphthalene-2-sulfonate
• SMILES: O=S(=O)([O-])c1cc(Nc2nc(Cl)nc(Cl)n2)c2c([O-])cc(S(=O)(=O)O)cc2c1.[Na+].[Na+]
• InChI: InChI=1S/C13H8Cl2N4O7S2.2Na/c14-11-17-12(15)19-13(18-11)16-8-3-6(27(21,22)23)1-5-2-7(28(24,25)26)4-9(20)10(5)8;;/h1-4,20H,(H,21,22,23)(H,24,25,26)(H,16,17,18,19);;/q;2*+1/p-2
• InChIKey: JZXNWRPEDVHGGA-UHFFFAOYSA-L
• XLogP: -4.69
• TPSA: 185.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.23
LogP ≤ 5	-4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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]-5-oxido-7-sulfonaphthalene-2-sulfonate?

The IUPAC name of disodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-oxido-7-sulfonaphthalene-2-sulfonate (CID 102057857) is disodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-oxido-7-sulfonaphthalene-2-sulfonate.

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

The canonical SMILES for disodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-oxido-7-sulfonaphthalene-2-sulfonate is O=S(=O)([O-])c1cc(Nc2nc(Cl)nc(Cl)n2)c2c([O-])cc(S(=O)(=O)O)cc2c1.[Na+].[Na+].

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

The InChIKey is JZXNWRPEDVHGGA-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H8Cl2N4O7S2.2Na/c14-11-17-12(15)19-13(18-11)16-8-3-6(27(21,22)23)1-5-2-7(28(24,25)26)4-9(20)10(5)8;;/h1-4,20H,(H,21,22,23)(H,24,25,26)(H,16,17,18,19);;/q;2*+1/p-2.

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

disodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-oxido-7-sulfonaphthalene-2-sulfonate has a molecular weight of 511.23 g/mol, XLogP of -4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-oxido-7-sulfonaphthalene-2-sulfonate is sourced from PubChem (CID 102057857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).