3-[2-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-4-methyl-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenoxy]propane-1-sulfonic acid;methanesulfonic acid

C40H41N9O15S4 — CID 157423861

About 3-[2-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-4-methyl-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenoxy]propane-1-sulfonic acid;methanesulfonic acid

3-[2-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-4-methyl-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenoxy]propane-1-sulfonic acid;methanesulfonic acid (PubChem CID 157423861) has the molecular formula C40H41N9O15S4 and a molecular weight of 1016.08 g/mol. Its IUPAC name is 3-[2-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-4-methyl-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenoxy]propane-1-sulfonic acid;methanesulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-4-methyl-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenoxy]propane-1-sulfonic acid;methanesulfonic acid
• PubChem CID: 157423861
• Molecular Formula: C40H41N9O15S4
• Molecular Weight: 1016.08 g/mol
• Exact Mass: 1015.16
• IUPAC Name: 3-[2-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-4-methyl-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenoxy]propane-1-sulfonic acid;methanesulfonic acid
• SMILES: CS(=O)(=O)O.Cc1cc(/N=N/c2cc(OCCCS(=O)(=O)O)c(/N=N/c3c(C)c(C#N)c4nc5ccccc5n4c3O)cc2C)c(OCCCS(=O)(=O)O)cc1/N=N/c1ccc(SOOO)cc1
• InChI: InChI=1S/C39H37N9O12S3.CH4O3S/c1-23-18-32(35(57-14-6-16-62(51,52)53)20-30(23)43-42-26-10-12-27(13-11-26)61-60-59-50)45-44-31-21-36(58-15-7-17-63(54,55)56)33(19-24(31)2)46-47-37-25(3)28(22-40)38-41-29-8-4-5-9-34(29)48(38)39(37)49;1-5(2,3)4/h4-5,8-13,18-21,49-50H,6-7,14-17H2,1-3H3,(H,51,52,53)(H,54,55,56);1H3,(H,2,3,4)/b43-42+,45-44+,47-46+
• InChIKey: JASYLQNPONXBHG-ODVQBEMMSA-N
• XLogP: 9.48
• TPSA: 355.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.08
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

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 3-[2-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-4-methyl-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenoxy]propane-1-sulfonic acid;methanesulfonic acid?

The IUPAC name of 3-[2-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-4-methyl-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenoxy]propane-1-sulfonic acid;methanesulfonic acid (CID 157423861) is 3-[2-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-4-methyl-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenoxy]propane-1-sulfonic acid;methanesulfonic acid.

What is the SMILES notation for 3-[2-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-4-methyl-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenoxy]propane-1-sulfonic acid;methanesulfonic acid?

The canonical SMILES for 3-[2-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-4-methyl-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenoxy]propane-1-sulfonic acid;methanesulfonic acid is CS(=O)(=O)O.Cc1cc(/N=N/c2cc(OCCCS(=O)(=O)O)c(/N=N/c3c(C)c(C#N)c4nc5ccccc5n4c3O)cc2C)c(OCCCS(=O)(=O)O)cc1/N=N/c1ccc(SOOO)cc1.

What is the InChIKey of 3-[2-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-4-methyl-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenoxy]propane-1-sulfonic acid;methanesulfonic acid?

The InChIKey is JASYLQNPONXBHG-ODVQBEMMSA-N. The full InChI is InChI=1S/C39H37N9O12S3.CH4O3S/c1-23-18-32(35(57-14-6-16-62(51,52)53)20-30(23)43-42-26-10-12-27(13-11-26)61-60-59-50)45-44-31-21-36(58-15-7-17-63(54,55)56)33(19-24(31)2)46-47-37-25(3)28(22-40)38-41-29-8-4-5-9-34(29)48(38)39(37)49;1-5(2,3)4/h4-5,8-13,18-21,49-50H,6-7,14-17H2,1-3H3,(H,51,52,53)(H,54,55,56);1H3,(H,2,3,4)/b43-42+,45-44+,47-46+;.

What are the key properties of 3-[2-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-4-methyl-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenoxy]propane-1-sulfonic acid;methanesulfonic acid?

3-[2-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-4-methyl-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenoxy]propane-1-sulfonic acid;methanesulfonic acid has a molecular weight of 1016.08 g/mol, XLogP of 9.48, 19 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-4-methyl-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenoxy]propane-1-sulfonic acid;methanesulfonic acid is sourced from PubChem (CID 157423861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).