tetrasodium;5-[[4-chloro-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate

C24H20Cl2N10Na4O12S4 — CID 59100626

About tetrasodium;5-[[4-chloro-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate

tetrasodium;5-[[4-chloro-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate (PubChem CID 59100626) has the molecular formula C24H20Cl2N10Na4O12S4 and a molecular weight of 931.62 g/mol. Its IUPAC name is tetrasodium;5-[[4-chloro-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate.

Molecular Properties

• Compound Name: tetrasodium;5-[[4-chloro-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate
• PubChem CID: 59100626
• Molecular Formula: C24H20Cl2N10Na4O12S4
• Molecular Weight: 931.62 g/mol
• Exact Mass: 929.91
• IUPAC Name: tetrasodium;5-[[4-chloro-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate
• SMILES: O=S([O-])Oc1cc(Nc2nc(Cl)nc(NCCS(=O)(=O)[O-])n2)ccc1C=Cc1ccc(Nc2nc(Cl)nc(NCCSOO[O-])n2)cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C24H24Cl2N10O12S4.4Na/c25-19-31-21(27-7-9-49-48-47-37)35-24(34-19)30-16-6-4-14(18(12-16)52(43,44)45)2-1-13-3-5-15(11-17(13)46-50(38)39)29-23-33-20(26)32-22(36-23)28-8-10-51(40,41)42;;;;/h1-6,11-12,37H,7-10H2,(H,38,39)(H,40,41,42)(H,43,44,45)(H2,27,30,31,34,35)(H2,28,29,32,33,36);;;;/q;4*+1/p-4
• InChIKey: GZPDFIZQMYAHJM-UHFFFAOYSA-J
• XLogP: -10.65
• TPSA: 330.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.62
LogP ≤ 5	-10.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrasodium;5-[[4-chloro-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate?

The IUPAC name of tetrasodium;5-[[4-chloro-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate (CID 59100626) is tetrasodium;5-[[4-chloro-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate.

What is the SMILES notation for tetrasodium;5-[[4-chloro-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate?

The canonical SMILES for tetrasodium;5-[[4-chloro-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate is O=S([O-])Oc1cc(Nc2nc(Cl)nc(NCCS(=O)(=O)[O-])n2)ccc1C=Cc1ccc(Nc2nc(Cl)nc(NCCSOO[O-])n2)cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;5-[[4-chloro-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate?

The InChIKey is GZPDFIZQMYAHJM-UHFFFAOYSA-J. The full InChI is InChI=1S/C24H24Cl2N10O12S4.4Na/c25-19-31-21(27-7-9-49-48-47-37)35-24(34-19)30-16-6-4-14(18(12-16)52(43,44)45)2-1-13-3-5-15(11-17(13)46-50(38)39)29-23-33-20(26)32-22(36-23)28-8-10-51(40,41)42;;;;/h1-6,11-12,37H,7-10H2,(H,38,39)(H,40,41,42)(H,43,44,45)(H2,27,30,31,34,35)(H2,28,29,32,33,36);;;;/q;4*+1/p-4.

What are the key properties of tetrasodium;5-[[4-chloro-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate?

tetrasodium;5-[[4-chloro-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate has a molecular weight of 931.62 g/mol, XLogP of -10.65, 19 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;5-[[4-chloro-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 59100626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).