2-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-5-hydroxy-6-[[5-methyl-2-(3-sulfopropoxy)-4-[[5-[2-(trioxidanylsulfanyl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;methanesulfonic acid

C38H35N11O18S7 — CID 160707515

About 2-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-5-hydroxy-6-[[5-methyl-2-(3-sulfopropoxy)-4-[[5-[2-(trioxidanylsulfanyl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;methanesulfonic acid

2-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-5-hydroxy-6-[[5-methyl-2-(3-sulfopropoxy)-4-[[5-[2-(trioxidanylsulfanyl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;methanesulfonic acid (PubChem CID 160707515) has the molecular formula C38H35N11O18S7 and a molecular weight of 1158.23 g/mol. Its IUPAC name is 2-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-5-hydroxy-6-[[5-methyl-2-(3-sulfopropoxy)-4-[[5-[2-(trioxidanylsulfanyl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;methanesulfonic acid.

Molecular Properties

• Compound Name: 2-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-5-hydroxy-6-[[5-methyl-2-(3-sulfopropoxy)-4-[[5-[2-(trioxidanylsulfanyl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;methanesulfonic acid
• PubChem CID: 160707515
• Molecular Formula: C38H35N11O18S7
• Molecular Weight: 1158.23 g/mol
• Exact Mass: 1157.02
• IUPAC Name: 2-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-5-hydroxy-6-[[5-methyl-2-(3-sulfopropoxy)-4-[[5-[2-(trioxidanylsulfanyl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;methanesulfonic acid
• SMILES: CS(=O)(=O)O.Cc1cc(/N=N/c2c(SOOO)cc3c(S(=O)(=O)O)c(/N=N/c4c(C)c(C#N)c5nc6ccccc6n5c4O)ccc3c2O)c(OCCCS(=O)(=O)O)cc1/N=N/c1nnc(SCCSOOO)s1
• InChI: InChI=1S/C37H31N11O15S6.CH4O3S/c1-18-14-26(28(59-10-5-13-68(53,54)55)16-25(18)41-45-36-46-47-37(66-36)64-11-12-65-62-60-51)42-44-31-29(67-63-61-52)15-21-20(32(31)49)8-9-24(33(21)69(56,57)58)40-43-30-19(2)22(17-38)34-39-23-6-3-4-7-27(23)48(34)35(30)50;1-5(2,3)4/h3-4,6-9,14-16,49-52H,5,10-13H2,1-2H3,(H,53,54,55)(H,56,57,58);1H3,(H,2,3,4)/b43-40+,44-42+,45-41+
• InChIKey: SWAVVQPLBHVGCY-OUVSFBIFSA-N
• XLogP: 9.64
• TPSA: 431.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 21
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1158.23
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

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-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-5-hydroxy-6-[[5-methyl-2-(3-sulfopropoxy)-4-[[5-[2-(trioxidanylsulfanyl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;methanesulfonic acid?

The IUPAC name of 2-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-5-hydroxy-6-[[5-methyl-2-(3-sulfopropoxy)-4-[[5-[2-(trioxidanylsulfanyl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;methanesulfonic acid (CID 160707515) is 2-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-5-hydroxy-6-[[5-methyl-2-(3-sulfopropoxy)-4-[[5-[2-(trioxidanylsulfanyl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;methanesulfonic acid.

What is the SMILES notation for 2-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-5-hydroxy-6-[[5-methyl-2-(3-sulfopropoxy)-4-[[5-[2-(trioxidanylsulfanyl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;methanesulfonic acid?

The canonical SMILES for 2-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-5-hydroxy-6-[[5-methyl-2-(3-sulfopropoxy)-4-[[5-[2-(trioxidanylsulfanyl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;methanesulfonic acid is CS(=O)(=O)O.Cc1cc(/N=N/c2c(SOOO)cc3c(S(=O)(=O)O)c(/N=N/c4c(C)c(C#N)c5nc6ccccc6n5c4O)ccc3c2O)c(OCCCS(=O)(=O)O)cc1/N=N/c1nnc(SCCSOOO)s1.

What is the InChIKey of 2-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-5-hydroxy-6-[[5-methyl-2-(3-sulfopropoxy)-4-[[5-[2-(trioxidanylsulfanyl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;methanesulfonic acid?

The InChIKey is SWAVVQPLBHVGCY-OUVSFBIFSA-N. The full InChI is InChI=1S/C37H31N11O15S6.CH4O3S/c1-18-14-26(28(59-10-5-13-68(53,54)55)16-25(18)41-45-36-46-47-37(66-36)64-11-12-65-62-60-51)42-44-31-29(67-63-61-52)15-21-20(32(31)49)8-9-24(33(21)69(56,57)58)40-43-30-19(2)22(17-38)34-39-23-6-3-4-7-27(23)48(34)35(30)50;1-5(2,3)4/h3-4,6-9,14-16,49-52H,5,10-13H2,1-2H3,(H,53,54,55)(H,56,57,58);1H3,(H,2,3,4)/b43-40+,44-42+,45-41+;.

What are the key properties of 2-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-5-hydroxy-6-[[5-methyl-2-(3-sulfopropoxy)-4-[[5-[2-(trioxidanylsulfanyl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;methanesulfonic acid?

2-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-5-hydroxy-6-[[5-methyl-2-(3-sulfopropoxy)-4-[[5-[2-(trioxidanylsulfanyl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;methanesulfonic acid has a molecular weight of 1158.23 g/mol, XLogP of 9.64, 21 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-5-hydroxy-6-[[5-methyl-2-(3-sulfopropoxy)-4-[[5-[2-(trioxidanylsulfanyl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;methanesulfonic acid is sourced from PubChem (CID 160707515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).