2-[[4-[[4-[[4-[(4-chloro-2-cyanophenyl)diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-4-cyano-1-hydroxy-3,9-dimethylpyrido[1,2-a]benzimidazole-7-sulfonic acid

C51H49ClN12O14S6 — CID 136623917

About 2-[[4-[[4-[[4-[(4-chloro-2-cyanophenyl)diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-4-cyano-1-hydroxy-3,9-dimethylpyrido[1,2-a]benzimidazole-7-sulfonic acid

2-[[4-[[4-[[4-[(4-chloro-2-cyanophenyl)diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-4-cyano-1-hydroxy-3,9-dimethylpyrido[1,2-a]benzimidazole-7-sulfonic acid (PubChem CID 136623917) has the molecular formula C51H49ClN12O14S6 and a molecular weight of 1281.88 g/mol. Its IUPAC name is 2-[[4-[[4-[[4-[(4-chloro-2-cyanophenyl)diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-4-cyano-1-hydroxy-3,9-dimethylpyrido[1,2-a]benzimidazole-7-sulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[[4-[[4-[(4-chloro-2-cyanophenyl)diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-4-cyano-1-hydroxy-3,9-dimethylpyrido[1,2-a]benzimidazole-7-sulfonic acid
• PubChem CID: 136623917
• Molecular Formula: C51H49ClN12O14S6
• Molecular Weight: 1281.88 g/mol
• Exact Mass: 1280.15
• IUPAC Name: 2-[[4-[[4-[[4-[(4-chloro-2-cyanophenyl)diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-4-cyano-1-hydroxy-3,9-dimethylpyrido[1,2-a]benzimidazole-7-sulfonic acid
• SMILES: Cc1cc(/N=N/c2cc(SCCCS(=O)(=O)O)c(/N=N/c3cc(OCCCS(=O)(=O)O)c(/N=N/c4c(C)c(C#N)c5nc6cc(S(=O)(=O)O)cc(C)c6n5c4O)cc3C)cc2C)c(SCCCS(=O)(=O)O)cc1/N=N/c1ccc(Cl)cc1C#N
• InChI: InChI=1S/C51H49ClN12O14S6/c1-28-18-41(60-63-48-32(5)36(27-54)50-55-44-22-35(84(75,76)77)17-31(4)49(44)64(50)51(48)65)45(78-11-6-14-81(66,67)68)23-38(28)57-61-42-20-30(3)40(25-47(42)80-13-8-16-83(72,73)74)59-62-43-19-29(2)39(24-46(43)79-12-7-15-82(69,70)71)58-56-37-10-9-34(52)21-33(37)26-53/h9-10,17-25,65H,6-8,11-16H2,1-5H3,(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)/b58-56+,61-57+,62-59+,63-60+
• InChIKey: XURPLPBQAMYGJE-IZNKSKKXSA-N
• XLogP: 13.44
• TPSA: 410.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1281.88
LogP ≤ 5	13.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

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-[(4-chloro-2-cyanophenyl)diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-4-cyano-1-hydroxy-3,9-dimethylpyrido[1,2-a]benzimidazole-7-sulfonic acid?

The IUPAC name of 2-[[4-[[4-[[4-[(4-chloro-2-cyanophenyl)diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-4-cyano-1-hydroxy-3,9-dimethylpyrido[1,2-a]benzimidazole-7-sulfonic acid (CID 136623917) is 2-[[4-[[4-[[4-[(4-chloro-2-cyanophenyl)diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-4-cyano-1-hydroxy-3,9-dimethylpyrido[1,2-a]benzimidazole-7-sulfonic acid.

What is the SMILES notation for 2-[[4-[[4-[[4-[(4-chloro-2-cyanophenyl)diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-4-cyano-1-hydroxy-3,9-dimethylpyrido[1,2-a]benzimidazole-7-sulfonic acid?

The canonical SMILES for 2-[[4-[[4-[[4-[(4-chloro-2-cyanophenyl)diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-4-cyano-1-hydroxy-3,9-dimethylpyrido[1,2-a]benzimidazole-7-sulfonic acid is Cc1cc(/N=N/c2cc(SCCCS(=O)(=O)O)c(/N=N/c3cc(OCCCS(=O)(=O)O)c(/N=N/c4c(C)c(C#N)c5nc6cc(S(=O)(=O)O)cc(C)c6n5c4O)cc3C)cc2C)c(SCCCS(=O)(=O)O)cc1/N=N/c1ccc(Cl)cc1C#N.

What is the InChIKey of 2-[[4-[[4-[[4-[(4-chloro-2-cyanophenyl)diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-4-cyano-1-hydroxy-3,9-dimethylpyrido[1,2-a]benzimidazole-7-sulfonic acid?

The InChIKey is XURPLPBQAMYGJE-IZNKSKKXSA-N. The full InChI is InChI=1S/C51H49ClN12O14S6/c1-28-18-41(60-63-48-32(5)36(27-54)50-55-44-22-35(84(75,76)77)17-31(4)49(44)64(50)51(48)65)45(78-11-6-14-81(66,67)68)23-38(28)57-61-42-20-30(3)40(25-47(42)80-13-8-16-83(72,73)74)59-62-43-19-29(2)39(24-46(43)79-12-7-15-82(69,70)71)58-56-37-10-9-34(52)21-33(37)26-53/h9-10,17-25,65H,6-8,11-16H2,1-5H3,(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)/b58-56+,61-57+,62-59+,63-60+.

What are the key properties of 2-[[4-[[4-[[4-[(4-chloro-2-cyanophenyl)diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-4-cyano-1-hydroxy-3,9-dimethylpyrido[1,2-a]benzimidazole-7-sulfonic acid?

2-[[4-[[4-[[4-[(4-chloro-2-cyanophenyl)diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-4-cyano-1-hydroxy-3,9-dimethylpyrido[1,2-a]benzimidazole-7-sulfonic acid has a molecular weight of 1281.88 g/mol, XLogP of 13.44, 24 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[4-[[4-[(4-chloro-2-cyanophenyl)diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-4-cyano-1-hydroxy-3,9-dimethylpyrido[1,2-a]benzimidazole-7-sulfonic acid is sourced from PubChem (CID 136623917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).