3-[5-[[4-[[4-[(4-chloro-3-formyloxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-4-methylphenoxy]propane-1-sulfonic acid

C51H50ClN11O14S5 — CID 136623924

About 3-[5-[[4-[[4-[(4-chloro-3-formyloxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-4-methylphenoxy]propane-1-sulfonic acid

3-[5-[[4-[[4-[(4-chloro-3-formyloxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-4-methylphenoxy]propane-1-sulfonic acid (PubChem CID 136623924) has the molecular formula C51H50ClN11O14S5 and a molecular weight of 1236.81 g/mol. Its IUPAC name is 3-[5-[[4-[[4-[(4-chloro-3-formyloxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-4-methylphenoxy]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[5-[[4-[[4-[(4-chloro-3-formyloxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-4-methylphenoxy]propane-1-sulfonic acid
• PubChem CID: 136623924
• Molecular Formula: C51H50ClN11O14S5
• Molecular Weight: 1236.81 g/mol
• Exact Mass: 1235.18
• IUPAC Name: 3-[5-[[4-[[4-[(4-chloro-3-formyloxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-4-methylphenoxy]propane-1-sulfonic acid
• SMILES: COc1ccc2c(c1)nc1c(C#N)c(C)c(/N=N/c3cc(C)c(/N=N/c4cc(C)c(/N=N/c5cc(C)c(/N=N/c6ccc(Cl)c(OC=O)c6)cc5SCCCS(=O)(=O)O)cc4SCCCS(=O)(=O)O)cc3OCCCS(=O)(=O)O)c(O)n12
• InChI: InChI=1S/C51H50ClN11O14S5/c1-29-19-41(59-62-49-32(4)35(27-53)50-54-40-23-34(75-5)10-12-44(40)63(50)51(49)65)46(76-13-6-16-80(66,67)68)24-37(29)57-60-42-21-31(3)39(26-48(42)79-15-8-18-82(72,73)74)58-61-43-20-30(2)38(25-47(43)78-14-7-17-81(69,70)71)56-55-33-9-11-36(52)45(22-33)77-28-64/h9-12,19-26,28,65H,6-8,13-18H2,1-5H3,(H,66,67,68)(H,69,70,71)(H,72,73,74)/b56-55+,60-57+,61-58+,62-59+
• InChIKey: IPTTYPJHPYQMGS-LIZPZUSZSA-N
• XLogP: 13.55
• TPSA: 368.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 26
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1236.81
LogP ≤ 5	13.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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 3-[5-[[4-[[4-[(4-chloro-3-formyloxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-4-methylphenoxy]propane-1-sulfonic acid?

The IUPAC name of 3-[5-[[4-[[4-[(4-chloro-3-formyloxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-4-methylphenoxy]propane-1-sulfonic acid (CID 136623924) is 3-[5-[[4-[[4-[(4-chloro-3-formyloxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-4-methylphenoxy]propane-1-sulfonic acid.

What is the SMILES notation for 3-[5-[[4-[[4-[(4-chloro-3-formyloxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-4-methylphenoxy]propane-1-sulfonic acid?

The canonical SMILES for 3-[5-[[4-[[4-[(4-chloro-3-formyloxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-4-methylphenoxy]propane-1-sulfonic acid is COc1ccc2c(c1)nc1c(C#N)c(C)c(/N=N/c3cc(C)c(/N=N/c4cc(C)c(/N=N/c5cc(C)c(/N=N/c6ccc(Cl)c(OC=O)c6)cc5SCCCS(=O)(=O)O)cc4SCCCS(=O)(=O)O)cc3OCCCS(=O)(=O)O)c(O)n12.

What is the InChIKey of 3-[5-[[4-[[4-[(4-chloro-3-formyloxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-4-methylphenoxy]propane-1-sulfonic acid?

The InChIKey is IPTTYPJHPYQMGS-LIZPZUSZSA-N. The full InChI is InChI=1S/C51H50ClN11O14S5/c1-29-19-41(59-62-49-32(4)35(27-53)50-54-40-23-34(75-5)10-12-44(40)63(50)51(49)65)46(76-13-6-16-80(66,67)68)24-37(29)57-60-42-21-31(3)39(26-48(42)79-15-8-18-82(72,73)74)58-61-43-20-30(2)38(25-47(43)78-14-7-17-81(69,70)71)56-55-33-9-11-36(52)45(22-33)77-28-64/h9-12,19-26,28,65H,6-8,13-18H2,1-5H3,(H,66,67,68)(H,69,70,71)(H,72,73,74)/b56-55+,60-57+,61-58+,62-59+.

What are the key properties of 3-[5-[[4-[[4-[(4-chloro-3-formyloxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-4-methylphenoxy]propane-1-sulfonic acid?

3-[5-[[4-[[4-[(4-chloro-3-formyloxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-4-methylphenoxy]propane-1-sulfonic acid has a molecular weight of 1236.81 g/mol, XLogP of 13.55, 26 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[4-[[4-[(4-chloro-3-formyloxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-4-methylphenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 136623924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).