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-7-methoxy-3-methylpyrido[1,2-a]benzimidazole-8-sulfonic acid;sulfur trioxide

C51H49ClN12O18S7 — CID 158775239

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-7-methoxy-3-methylpyrido[1,2-a]benzimidazole-8-sulfonic acid;sulfur trioxide

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-7-methoxy-3-methylpyrido[1,2-a]benzimidazole-8-sulfonic acid;sulfur trioxide (PubChem CID 158775239) has the molecular formula C51H49ClN12O18S7 and a molecular weight of 1377.94 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-7-methoxy-3-methylpyrido[1,2-a]benzimidazole-8-sulfonic acid;sulfur trioxide.

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-7-methoxy-3-methylpyrido[1,2-a]benzimidazole-8-sulfonic acid;sulfur trioxide
• PubChem CID: 158775239
• Molecular Formula: C51H49ClN12O18S7
• Molecular Weight: 1377.94 g/mol
• Exact Mass: 1376.10
• 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-7-methoxy-3-methylpyrido[1,2-a]benzimidazole-8-sulfonic acid;sulfur trioxide
• SMILES: COc1cc2nc3c(C#N)c(C)c(/N=N/c4cc(C)c(/N=N/c5cc(C)c(/N=N/c6cc(C)c(/N=N/c7ccc(Cl)cc7C#N)cc6SCCCS(=O)(=O)O)cc5SCCCS(=O)(=O)O)cc4OCCCS(=O)(=O)O)c(O)n3c2cc1S(=O)(=O)O.O=S(=O)=O
• InChI: InChI=1S/C51H49ClN12O15S6.O3S/c1-28-17-40(60-63-49-31(4)34(27-54)50-55-39-22-45(78-5)48(85(75,76)77)25-43(39)64(50)51(49)65)44(79-11-6-14-82(66,67)68)21-36(28)57-61-41-19-30(3)38(24-47(41)81-13-8-16-84(72,73)74)59-62-42-18-29(2)37(23-46(42)80-12-7-15-83(69,70)71)58-56-35-10-9-33(52)20-32(35)26-53;1-4(2)3/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: IQJVCAKFTYEHFH-YKCYXWHMSA-N
• XLogP: 12.13
• TPSA: 471.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 25
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1377.94
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

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-7-methoxy-3-methylpyrido[1,2-a]benzimidazole-8-sulfonic acid;sulfur trioxide?

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-7-methoxy-3-methylpyrido[1,2-a]benzimidazole-8-sulfonic acid;sulfur trioxide (CID 158775239) 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-7-methoxy-3-methylpyrido[1,2-a]benzimidazole-8-sulfonic acid;sulfur trioxide.

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-7-methoxy-3-methylpyrido[1,2-a]benzimidazole-8-sulfonic acid;sulfur trioxide?

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-7-methoxy-3-methylpyrido[1,2-a]benzimidazole-8-sulfonic acid;sulfur trioxide is COc1cc2nc3c(C#N)c(C)c(/N=N/c4cc(C)c(/N=N/c5cc(C)c(/N=N/c6cc(C)c(/N=N/c7ccc(Cl)cc7C#N)cc6SCCCS(=O)(=O)O)cc5SCCCS(=O)(=O)O)cc4OCCCS(=O)(=O)O)c(O)n3c2cc1S(=O)(=O)O.O=S(=O)=O.

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-7-methoxy-3-methylpyrido[1,2-a]benzimidazole-8-sulfonic acid;sulfur trioxide?

The InChIKey is IQJVCAKFTYEHFH-YKCYXWHMSA-N. The full InChI is InChI=1S/C51H49ClN12O15S6.O3S/c1-28-17-40(60-63-49-31(4)34(27-54)50-55-39-22-45(78-5)48(85(75,76)77)25-43(39)64(50)51(49)65)44(79-11-6-14-82(66,67)68)21-36(28)57-61-41-19-30(3)38(24-47(41)81-13-8-16-84(72,73)74)59-62-42-18-29(2)37(23-46(42)80-12-7-15-83(69,70)71)58-56-35-10-9-33(52)20-32(35)26-53;1-4(2)3/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-7-methoxy-3-methylpyrido[1,2-a]benzimidazole-8-sulfonic acid;sulfur trioxide?

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-7-methoxy-3-methylpyrido[1,2-a]benzimidazole-8-sulfonic acid;sulfur trioxide has a molecular weight of 1377.94 g/mol, XLogP of 12.13, 25 rotatable bonds, 5 hydrogen bond donors, and 28 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-7-methoxy-3-methylpyrido[1,2-a]benzimidazole-8-sulfonic acid;sulfur trioxide is sourced from PubChem (CID 158775239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).