pentasodium;3-[[4-[[4-[[4-fluoro-6-(2-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-7-oxidoperoxysulfanylnaphthalen-1-yl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1,5-disulfonate

C36H21FN9Na5O15S5 — CID 21028852

About pentasodium;3-[[4-[[4-[[4-fluoro-6-(2-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-7-oxidoperoxysulfanylnaphthalen-1-yl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1,5-disulfonate

pentasodium;3-[[4-[[4-[[4-fluoro-6-(2-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-7-oxidoperoxysulfanylnaphthalen-1-yl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1,5-disulfonate (PubChem CID 21028852) has the molecular formula C36H21FN9Na5O15S5 and a molecular weight of 1113.89 g/mol. Its IUPAC name is pentasodium;3-[[4-[[4-[[4-fluoro-6-(2-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-7-oxidoperoxysulfanylnaphthalen-1-yl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1,5-disulfonate.

Molecular Properties

• Compound Name: pentasodium;3-[[4-[[4-[[4-fluoro-6-(2-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-7-oxidoperoxysulfanylnaphthalen-1-yl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1,5-disulfonate
• PubChem CID: 21028852
• Molecular Formula: C36H21FN9Na5O15S5
• Molecular Weight: 1113.89 g/mol
• Exact Mass: 1112.92
• IUPAC Name: pentasodium;3-[[4-[[4-[[4-fluoro-6-(2-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-7-oxidoperoxysulfanylnaphthalen-1-yl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1,5-disulfonate
• SMILES: Cc1cc(Nc2nc(F)nc(Nc3ccccc3S(=O)(=O)[O-])n2)ccc1/N=N/c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3cc(SOO[O-])cc(S(=O)(=O)[O-])c3c2)c2cc(SOO[O-])ccc12.[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C36H26FN9O15S5.5Na/c1-18-12-19(38-35-40-34(37)41-36(42-35)39-30-4-2-3-5-31(30)64(49,50)51)6-9-27(18)44-46-28-10-11-29(24-15-21(62-60-58-47)7-8-23(24)28)45-43-20-13-25-26(32(14-20)65(52,53)54)16-22(63-61-59-48)17-33(25)66(55,56)57;;;;;/h2-17,47-48H,1H3,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H2,38,39,40,41,42);;;;;/q;5*+1/p-5/b45-43+,46-44+
• InChIKey: HGDMDECJEMSWAA-ONVKUUPVSA-I
• XLogP: -8.86
• TPSA: 366.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1113.89
LogP ≤ 5	-8.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pentasodium;3-[[4-[[4-[[4-fluoro-6-(2-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-7-oxidoperoxysulfanylnaphthalen-1-yl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1,5-disulfonate?

The IUPAC name of pentasodium;3-[[4-[[4-[[4-fluoro-6-(2-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-7-oxidoperoxysulfanylnaphthalen-1-yl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1,5-disulfonate (CID 21028852) is pentasodium;3-[[4-[[4-[[4-fluoro-6-(2-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-7-oxidoperoxysulfanylnaphthalen-1-yl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1,5-disulfonate.

What is the SMILES notation for pentasodium;3-[[4-[[4-[[4-fluoro-6-(2-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-7-oxidoperoxysulfanylnaphthalen-1-yl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1,5-disulfonate?

The canonical SMILES for pentasodium;3-[[4-[[4-[[4-fluoro-6-(2-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-7-oxidoperoxysulfanylnaphthalen-1-yl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1,5-disulfonate is Cc1cc(Nc2nc(F)nc(Nc3ccccc3S(=O)(=O)[O-])n2)ccc1/N=N/c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3cc(SOO[O-])cc(S(=O)(=O)[O-])c3c2)c2cc(SOO[O-])ccc12.[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of pentasodium;3-[[4-[[4-[[4-fluoro-6-(2-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-7-oxidoperoxysulfanylnaphthalen-1-yl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1,5-disulfonate?

The InChIKey is HGDMDECJEMSWAA-ONVKUUPVSA-I. The full InChI is InChI=1S/C36H26FN9O15S5.5Na/c1-18-12-19(38-35-40-34(37)41-36(42-35)39-30-4-2-3-5-31(30)64(49,50)51)6-9-27(18)44-46-28-10-11-29(24-15-21(62-60-58-47)7-8-23(24)28)45-43-20-13-25-26(32(14-20)65(52,53)54)16-22(63-61-59-48)17-33(25)66(55,56)57;;;;;/h2-17,47-48H,1H3,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H2,38,39,40,41,42);;;;;/q;5*+1/p-5/b45-43+,46-44+;;;;;.

What are the key properties of pentasodium;3-[[4-[[4-[[4-fluoro-6-(2-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-7-oxidoperoxysulfanylnaphthalen-1-yl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1,5-disulfonate?

pentasodium;3-[[4-[[4-[[4-fluoro-6-(2-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-7-oxidoperoxysulfanylnaphthalen-1-yl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1,5-disulfonate has a molecular weight of 1113.89 g/mol, XLogP of -8.86, 17 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for pentasodium;3-[[4-[[4-[[4-fluoro-6-(2-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-7-oxidoperoxysulfanylnaphthalen-1-yl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1,5-disulfonate is sourced from PubChem (CID 21028852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).