disodium;2-[[4-chloro-6-(cyanoamino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanylnaphthalene-1-sulfonate

C14H7ClN6Na2O7S2 — CID 59794737

About disodium;2-[[4-chloro-6-(cyanoamino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanylnaphthalene-1-sulfonate

disodium;2-[[4-chloro-6-(cyanoamino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanylnaphthalene-1-sulfonate (PubChem CID 59794737) has the molecular formula C14H7ClN6Na2O7S2 and a molecular weight of 516.81 g/mol. Its IUPAC name is disodium;2-[[4-chloro-6-(cyanoamino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanylnaphthalene-1-sulfonate.

Molecular Properties

• Compound Name: disodium;2-[[4-chloro-6-(cyanoamino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanylnaphthalene-1-sulfonate
• PubChem CID: 59794737
• Molecular Formula: C14H7ClN6Na2O7S2
• Molecular Weight: 516.81 g/mol
• Exact Mass: 515.93
• IUPAC Name: disodium;2-[[4-chloro-6-(cyanoamino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanylnaphthalene-1-sulfonate
• SMILES: N#CNc1nc(Cl)nc(Nc2ccc3c(O)cc(SOO[O-])cc3c2S(=O)(=O)[O-])n1.[Na+].[Na+]
• InChI: InChI=1S/C14H9ClN6O7S2.2Na/c15-12-19-13(17-5-16)21-14(20-12)18-9-2-1-7-8(11(9)30(24,25)26)3-6(4-10(7)22)29-28-27-23;;/h1-4,22-23H,(H,24,25,26)(H2,17,18,19,20,21);;/q;2*+1/p-2
• InChIKey: PXHATYFUKNJXQR-UHFFFAOYSA-L
• XLogP: -4.84
• TPSA: 205.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.81
LogP ≤ 5	-4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;2-[[4-chloro-6-(cyanoamino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanylnaphthalene-1-sulfonate?

The IUPAC name of disodium;2-[[4-chloro-6-(cyanoamino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanylnaphthalene-1-sulfonate (CID 59794737) is disodium;2-[[4-chloro-6-(cyanoamino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanylnaphthalene-1-sulfonate.

What is the SMILES notation for disodium;2-[[4-chloro-6-(cyanoamino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanylnaphthalene-1-sulfonate?

The canonical SMILES for disodium;2-[[4-chloro-6-(cyanoamino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanylnaphthalene-1-sulfonate is N#CNc1nc(Cl)nc(Nc2ccc3c(O)cc(SOO[O-])cc3c2S(=O)(=O)[O-])n1.[Na+].[Na+].

What is the InChIKey of disodium;2-[[4-chloro-6-(cyanoamino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanylnaphthalene-1-sulfonate?

The InChIKey is PXHATYFUKNJXQR-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H9ClN6O7S2.2Na/c15-12-19-13(17-5-16)21-14(20-12)18-9-2-1-7-8(11(9)30(24,25)26)3-6(4-10(7)22)29-28-27-23;;/h1-4,22-23H,(H,24,25,26)(H2,17,18,19,20,21);;/q;2*+1/p-2.

What are the key properties of disodium;2-[[4-chloro-6-(cyanoamino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanylnaphthalene-1-sulfonate?

disodium;2-[[4-chloro-6-(cyanoamino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanylnaphthalene-1-sulfonate has a molecular weight of 516.81 g/mol, XLogP of -4.84, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-[[4-chloro-6-(cyanoamino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanylnaphthalene-1-sulfonate is sourced from PubChem (CID 59794737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).