2-[[4-[(3-tert-butyl-4-cyano-1-hydroxypyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid;methanesulfonic acid

C39H39N9O14S4 — CID 158167253

About 2-[[4-[(3-tert-butyl-4-cyano-1-hydroxypyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid;methanesulfonic acid

2-[[4-[(3-tert-butyl-4-cyano-1-hydroxypyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid;methanesulfonic acid (PubChem CID 158167253) has the molecular formula C39H39N9O14S4 and a molecular weight of 986.06 g/mol. Its IUPAC name is 2-[[4-[(3-tert-butyl-4-cyano-1-hydroxypyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid;methanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[(3-tert-butyl-4-cyano-1-hydroxypyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid;methanesulfonic acid
• PubChem CID: 158167253
• Molecular Formula: C39H39N9O14S4
• Molecular Weight: 986.06 g/mol
• Exact Mass: 985.15
• IUPAC Name: 2-[[4-[(3-tert-butyl-4-cyano-1-hydroxypyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid;methanesulfonic acid
• SMILES: CS(=O)(=O)O.Cc1cc(/N=N/c2c(C(C)(C)C)c(C#N)c3nc4ccccc4n3c2O)c(OCCCSOOO)cc1/N=N/c1ccc(/N=N/c2ccc(SOOO)cc2)cc1S(=O)(=O)O
• InChI: InChI=1S/C38H35N9O11S3.CH4O3S/c1-22-18-30(45-46-35-34(38(2,3)4)26(21-39)36-40-27-8-5-6-9-31(27)47(36)37(35)48)32(54-16-7-17-59-57-55-49)20-29(22)44-43-28-15-12-24(19-33(28)61(51,52)53)42-41-23-10-13-25(14-11-23)60-58-56-50;1-5(2,3)4/h5-6,8-15,18-20,48-50H,7,16-17H2,1-4H3,(H,51,52,53);1H3,(H,2,3,4)/b42-41+,44-43+,46-45+
• InChIKey: PHLOPSJSTBJKMY-DOLVDTBWSA-N
• XLogP: 10.93
• TPSA: 330.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.06
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 2-[[4-[(3-tert-butyl-4-cyano-1-hydroxypyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid;methanesulfonic acid?

The IUPAC name of 2-[[4-[(3-tert-butyl-4-cyano-1-hydroxypyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid;methanesulfonic acid (CID 158167253) is 2-[[4-[(3-tert-butyl-4-cyano-1-hydroxypyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid;methanesulfonic acid.

What is the SMILES notation for 2-[[4-[(3-tert-butyl-4-cyano-1-hydroxypyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid;methanesulfonic acid?

The canonical SMILES for 2-[[4-[(3-tert-butyl-4-cyano-1-hydroxypyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid;methanesulfonic acid is CS(=O)(=O)O.Cc1cc(/N=N/c2c(C(C)(C)C)c(C#N)c3nc4ccccc4n3c2O)c(OCCCSOOO)cc1/N=N/c1ccc(/N=N/c2ccc(SOOO)cc2)cc1S(=O)(=O)O.

What is the InChIKey of 2-[[4-[(3-tert-butyl-4-cyano-1-hydroxypyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid;methanesulfonic acid?

The InChIKey is PHLOPSJSTBJKMY-DOLVDTBWSA-N. The full InChI is InChI=1S/C38H35N9O11S3.CH4O3S/c1-22-18-30(45-46-35-34(38(2,3)4)26(21-39)36-40-27-8-5-6-9-31(27)47(36)37(35)48)32(54-16-7-17-59-57-55-49)20-29(22)44-43-28-15-12-24(19-33(28)61(51,52)53)42-41-23-10-13-25(14-11-23)60-58-56-50;1-5(2,3)4/h5-6,8-15,18-20,48-50H,7,16-17H2,1-4H3,(H,51,52,53);1H3,(H,2,3,4)/b42-41+,44-43+,46-45+;.

What are the key properties of 2-[[4-[(3-tert-butyl-4-cyano-1-hydroxypyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid;methanesulfonic acid?

2-[[4-[(3-tert-butyl-4-cyano-1-hydroxypyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid;methanesulfonic acid has a molecular weight of 986.06 g/mol, XLogP of 10.93, 17 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(3-tert-butyl-4-cyano-1-hydroxypyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid;methanesulfonic acid is sourced from PubChem (CID 158167253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).