2-[[4-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid;methanesulfonic acid;sulfur trioxide

C40H41N9O18S5 — CID 161080280

About 2-[[4-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid;methanesulfonic acid;sulfur trioxide

2-[[4-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid;methanesulfonic acid;sulfur trioxide (PubChem CID 161080280) has the molecular formula C40H41N9O18S5 and a molecular weight of 1096.15 g/mol. Its IUPAC name is 2-[[4-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid;methanesulfonic acid;sulfur trioxide.

Molecular Properties

• Compound Name: 2-[[4-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid;methanesulfonic acid;sulfur trioxide
• PubChem CID: 161080280
• Molecular Formula: C40H41N9O18S5
• Molecular Weight: 1096.15 g/mol
• Exact Mass: 1095.12
• IUPAC Name: 2-[[4-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid;methanesulfonic acid;sulfur trioxide
• SMILES: CS(=O)(=O)O.Cc1cc(/N=N/c2c(C)c(C#N)c3nc4ccccc4n3c2O)c(OCCCS(=O)(=O)O)cc1/N=N/c1cc(C)c(/N=N/c2ccccc2S(=O)(=O)O)cc1OCCCS(=O)(=O)O.O=S(=O)=O
• InChI: InChI=1S/C39H37N9O12S3.CH4O3S.O3S/c1-23-18-31(34(59-14-8-16-61(50,51)52)20-29(23)43-42-28-11-5-7-13-36(28)63(56,57)58)45-44-30-21-35(60-15-9-17-62(53,54)55)32(19-24(30)2)46-47-37-25(3)26(22-40)38-41-27-10-4-6-12-33(27)48(38)39(37)49;1-5(2,3)4;1-4(2)3/h4-7,10-13,18-21,49H,8-9,14-17H2,1-3H3,(H,50,51,52)(H,53,54,55)(H,56,57,58);1H3,(H,2,3,4);/b43-42+,45-44+,47-46+
• InChIKey: ARMJYRQAWAOQDU-VHIAGYKZSA-N
• XLogP: 7.30
• TPSA: 422.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.15
LogP ≤ 5	7.30
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid;methanesulfonic acid;sulfur trioxide?

The IUPAC name of 2-[[4-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid;methanesulfonic acid;sulfur trioxide (CID 161080280) is 2-[[4-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid;methanesulfonic acid;sulfur trioxide.

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

The canonical SMILES for 2-[[4-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid;methanesulfonic acid;sulfur trioxide is CS(=O)(=O)O.Cc1cc(/N=N/c2c(C)c(C#N)c3nc4ccccc4n3c2O)c(OCCCS(=O)(=O)O)cc1/N=N/c1cc(C)c(/N=N/c2ccccc2S(=O)(=O)O)cc1OCCCS(=O)(=O)O.O=S(=O)=O.

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

The InChIKey is ARMJYRQAWAOQDU-VHIAGYKZSA-N. The full InChI is InChI=1S/C39H37N9O12S3.CH4O3S.O3S/c1-23-18-31(34(59-14-8-16-61(50,51)52)20-29(23)43-42-28-11-5-7-13-36(28)63(56,57)58)45-44-30-21-35(60-15-9-17-62(53,54)55)32(19-24(30)2)46-47-37-25(3)26(22-40)38-41-27-10-4-6-12-33(27)48(38)39(37)49;1-5(2,3)4;1-4(2)3/h4-7,10-13,18-21,49H,8-9,14-17H2,1-3H3,(H,50,51,52)(H,53,54,55)(H,56,57,58);1H3,(H,2,3,4);/b43-42+,45-44+,47-46+;;.

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

2-[[4-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid;methanesulfonic acid;sulfur trioxide has a molecular weight of 1096.15 g/mol, XLogP of 7.30, 17 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid;methanesulfonic acid;sulfur trioxide is sourced from PubChem (CID 161080280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).