disodium;5-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate

C24H22Cl2N10Na2O8S2 — CID 58912187

About disodium;5-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate

disodium;5-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate (PubChem CID 58912187) has the molecular formula C24H22Cl2N10Na2O8S2 and a molecular weight of 759.52 g/mol. Its IUPAC name is disodium;5-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate.

Molecular Properties

• Compound Name: disodium;5-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate
• PubChem CID: 58912187
• Molecular Formula: C24H22Cl2N10Na2O8S2
• Molecular Weight: 759.52 g/mol
• Exact Mass: 758.02
• IUPAC Name: disodium;5-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate
• SMILES: O=S(=O)([O-])c1cc(Nc2nc(Cl)nc(NCCO)n2)ccc1/C=C/c1ccc(Nc2nc(Cl)nc(NCCO)n2)cc1SOO[O-].[Na+].[Na+]
• InChI: InChI=1S/C24H24Cl2N10O8S2.2Na/c25-19-31-21(27-7-9-37)35-23(33-19)29-15-5-3-13(17(11-15)45-44-43-39)1-2-14-4-6-16(12-18(14)46(40,41)42)30-24-34-20(26)32-22(36-24)28-8-10-38;;/h1-6,11-12,37-39H,7-10H2,(H,40,41,42)(H2,27,29,31,33,35)(H2,28,30,32,34,36);;/q;2*+1/p-2/b2-1+
• InChIKey: HRVABOVERTZREO-SEPHDYHBSA-L
• XLogP: -4.03
• TPSA: 264.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.52
LogP ≤ 5	-4.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', '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;5-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate?

The IUPAC name of disodium;5-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate (CID 58912187) is disodium;5-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate.

What is the SMILES notation for disodium;5-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate?

The canonical SMILES for disodium;5-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate is O=S(=O)([O-])c1cc(Nc2nc(Cl)nc(NCCO)n2)ccc1/C=C/c1ccc(Nc2nc(Cl)nc(NCCO)n2)cc1SOO[O-].[Na+].[Na+].

What is the InChIKey of disodium;5-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate?

The InChIKey is HRVABOVERTZREO-SEPHDYHBSA-L. The full InChI is InChI=1S/C24H24Cl2N10O8S2.2Na/c25-19-31-21(27-7-9-37)35-23(33-19)29-15-5-3-13(17(11-15)45-44-43-39)1-2-14-4-6-16(12-18(14)46(40,41)42)30-24-34-20(26)32-22(36-24)28-8-10-38;;/h1-6,11-12,37-39H,7-10H2,(H,40,41,42)(H2,27,29,31,33,35)(H2,28,30,32,34,36);;/q;2*+1/p-2/b2-1+;;.

What are the key properties of disodium;5-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate?

disodium;5-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate has a molecular weight of 759.52 g/mol, XLogP of -4.03, 16 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;5-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 58912187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).