tetrasodium;2,4-diamino-3-[[5-[[4-fluoro-6-(2-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-5-[(2-sulfonatophenyl)diazenyl]benzenesulfonate;methane

C28H22FN11Na4O12S4 — CID 161040850

About tetrasodium;2,4-diamino-3-[[5-[[4-fluoro-6-(2-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-5-[(2-sulfonatophenyl)diazenyl]benzenesulfonate;methane

tetrasodium;2,4-diamino-3-[[5-[[4-fluoro-6-(2-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-5-[(2-sulfonatophenyl)diazenyl]benzenesulfonate;methane (PubChem CID 161040850) has the molecular formula C28H22FN11Na4O12S4 and a molecular weight of 943.77 g/mol. Its IUPAC name is tetrasodium;2,4-diamino-3-[[5-[[4-fluoro-6-(2-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-5-[(2-sulfonatophenyl)diazenyl]benzenesulfonate;methane.

Molecular Properties

• Compound Name: tetrasodium;2,4-diamino-3-[[5-[[4-fluoro-6-(2-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-5-[(2-sulfonatophenyl)diazenyl]benzenesulfonate;methane
• PubChem CID: 161040850
• Molecular Formula: C28H22FN11Na4O12S4
• Molecular Weight: 943.77 g/mol
• Exact Mass: 942.99
• IUPAC Name: tetrasodium;2,4-diamino-3-[[5-[[4-fluoro-6-(2-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-5-[(2-sulfonatophenyl)diazenyl]benzenesulfonate;methane
• SMILES: C.Nc1c(/N=N/c2ccccc2S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c1/N=N/c1cc(Nc2nc(F)nc(Nc3ccccc3S(=O)(=O)[O-])n2)ccc1SOO[O-].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C27H22FN11O12S4.CH4.4Na/c28-25-33-26(35-27(34-25)32-14-5-1-3-7-19(14)53(41,42)43)31-13-9-10-18(52-51-50-40)16(11-13)37-39-24-22(29)17(12-21(23(24)30)55(47,48)49)38-36-15-6-2-4-8-20(15)54(44,45)46;;;;;/h1-12,40H,29-30H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,31,32,33,34,35);1H4;;;;/q;;4*+1/p-4/b38-36+,39-37+
• InChIKey: UAWBKZBZCHMJCO-RZRFNXQKSA-J
• XLogP: -7.91
• TPSA: 377.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.77
LogP ≤ 5	-7.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrasodium;2,4-diamino-3-[[5-[[4-fluoro-6-(2-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-5-[(2-sulfonatophenyl)diazenyl]benzenesulfonate;methane?

The IUPAC name of tetrasodium;2,4-diamino-3-[[5-[[4-fluoro-6-(2-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-5-[(2-sulfonatophenyl)diazenyl]benzenesulfonate;methane (CID 161040850) is tetrasodium;2,4-diamino-3-[[5-[[4-fluoro-6-(2-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-5-[(2-sulfonatophenyl)diazenyl]benzenesulfonate;methane.

What is the SMILES notation for tetrasodium;2,4-diamino-3-[[5-[[4-fluoro-6-(2-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-5-[(2-sulfonatophenyl)diazenyl]benzenesulfonate;methane?

The canonical SMILES for tetrasodium;2,4-diamino-3-[[5-[[4-fluoro-6-(2-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-5-[(2-sulfonatophenyl)diazenyl]benzenesulfonate;methane is C.Nc1c(/N=N/c2ccccc2S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c1/N=N/c1cc(Nc2nc(F)nc(Nc3ccccc3S(=O)(=O)[O-])n2)ccc1SOO[O-].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;2,4-diamino-3-[[5-[[4-fluoro-6-(2-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-5-[(2-sulfonatophenyl)diazenyl]benzenesulfonate;methane?

The InChIKey is UAWBKZBZCHMJCO-RZRFNXQKSA-J. The full InChI is InChI=1S/C27H22FN11O12S4.CH4.4Na/c28-25-33-26(35-27(34-25)32-14-5-1-3-7-19(14)53(41,42)43)31-13-9-10-18(52-51-50-40)16(11-13)37-39-24-22(29)17(12-21(23(24)30)55(47,48)49)38-36-15-6-2-4-8-20(15)54(44,45)46;;;;;/h1-12,40H,29-30H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,31,32,33,34,35);1H4;;;;/q;;4*+1/p-4/b38-36+,39-37+;;;;;.

What are the key properties of tetrasodium;2,4-diamino-3-[[5-[[4-fluoro-6-(2-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-5-[(2-sulfonatophenyl)diazenyl]benzenesulfonate;methane?

tetrasodium;2,4-diamino-3-[[5-[[4-fluoro-6-(2-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-5-[(2-sulfonatophenyl)diazenyl]benzenesulfonate;methane has a molecular weight of 943.77 g/mol, XLogP of -7.91, 14 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;2,4-diamino-3-[[5-[[4-fluoro-6-(2-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-5-[(2-sulfonatophenyl)diazenyl]benzenesulfonate;methane is sourced from PubChem (CID 161040850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).