disodium;6-[[4-anilino-6-[(6-oxidoperoxysulfanylnaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-2-sulfonate

C29H20N6Na2O6S2 — CID 58716222

About disodium;6-[[4-anilino-6-[(6-oxidoperoxysulfanylnaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-2-sulfonate

disodium;6-[[4-anilino-6-[(6-oxidoperoxysulfanylnaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-2-sulfonate (PubChem CID 58716222) has the molecular formula C29H20N6Na2O6S2 and a molecular weight of 658.63 g/mol. Its IUPAC name is disodium;6-[[4-anilino-6-[(6-oxidoperoxysulfanylnaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-2-sulfonate.

Molecular Properties

• Compound Name: disodium;6-[[4-anilino-6-[(6-oxidoperoxysulfanylnaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-2-sulfonate
• PubChem CID: 58716222
• Molecular Formula: C29H20N6Na2O6S2
• Molecular Weight: 658.63 g/mol
• Exact Mass: 658.07
• IUPAC Name: disodium;6-[[4-anilino-6-[(6-oxidoperoxysulfanylnaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-2-sulfonate
• SMILES: O=S(=O)([O-])c1ccc2cc(Nc3nc(Nc4ccccc4)nc(Nc4ccc5cc(SOO[O-])ccc5c4)n3)ccc2c1.[Na+].[Na+]
• InChI: InChI=1S/C29H22N6O6S2.2Na/c36-40-41-42-25-12-8-18-14-23(10-6-20(18)16-25)31-28-33-27(30-22-4-2-1-3-5-22)34-29(35-28)32-24-11-7-21-17-26(43(37,38)39)13-9-19(21)15-24;;/h1-17,36H,(H,37,38,39)(H3,30,31,32,33,34,35);;/q;2*+1/p-2
• InChIKey: HQCMZLONTIDCDJ-UHFFFAOYSA-L
• XLogP: -0.45
• TPSA: 173.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.63
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;6-[[4-anilino-6-[(6-oxidoperoxysulfanylnaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-2-sulfonate?

The IUPAC name of disodium;6-[[4-anilino-6-[(6-oxidoperoxysulfanylnaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-2-sulfonate (CID 58716222) is disodium;6-[[4-anilino-6-[(6-oxidoperoxysulfanylnaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-2-sulfonate.

What is the SMILES notation for disodium;6-[[4-anilino-6-[(6-oxidoperoxysulfanylnaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-2-sulfonate?

The canonical SMILES for disodium;6-[[4-anilino-6-[(6-oxidoperoxysulfanylnaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-2-sulfonate is O=S(=O)([O-])c1ccc2cc(Nc3nc(Nc4ccccc4)nc(Nc4ccc5cc(SOO[O-])ccc5c4)n3)ccc2c1.[Na+].[Na+].

What is the InChIKey of disodium;6-[[4-anilino-6-[(6-oxidoperoxysulfanylnaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-2-sulfonate?

The InChIKey is HQCMZLONTIDCDJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H22N6O6S2.2Na/c36-40-41-42-25-12-8-18-14-23(10-6-20(18)16-25)31-28-33-27(30-22-4-2-1-3-5-22)34-29(35-28)32-24-11-7-21-17-26(43(37,38)39)13-9-19(21)15-24;;/h1-17,36H,(H,37,38,39)(H3,30,31,32,33,34,35);;/q;2*+1/p-2.

What are the key properties of disodium;6-[[4-anilino-6-[(6-oxidoperoxysulfanylnaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-2-sulfonate?

disodium;6-[[4-anilino-6-[(6-oxidoperoxysulfanylnaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-2-sulfonate has a molecular weight of 658.63 g/mol, XLogP of -0.45, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;6-[[4-anilino-6-[(6-oxidoperoxysulfanylnaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-2-sulfonate is sourced from PubChem (CID 58716222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).