3-[2-[[4-cyano-1-hydroxy-8-(hydroxymethyl)-3-methylpyrido[1,2-a]benzimidazol-2-yl]diazenyl]-4-methyl-5-[[5-methyl-4-[[5-methyl-4-phenyldiazenyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]phenoxy]propane-1-sulfonic acid;bis(sulfur trioxide)

C50H51N11O18S7 — CID 157058791

About 3-[2-[[4-cyano-1-hydroxy-8-(hydroxymethyl)-3-methylpyrido[1,2-a]benzimidazol-2-yl]diazenyl]-4-methyl-5-[[5-methyl-4-[[5-methyl-4-phenyldiazenyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]phenoxy]propane-1-sulfonic acid;bis(sulfur trioxide)

3-[2-[[4-cyano-1-hydroxy-8-(hydroxymethyl)-3-methylpyrido[1,2-a]benzimidazol-2-yl]diazenyl]-4-methyl-5-[[5-methyl-4-[[5-methyl-4-phenyldiazenyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]phenoxy]propane-1-sulfonic acid;bis(sulfur trioxide) (PubChem CID 157058791) has the molecular formula C50H51N11O18S7 and a molecular weight of 1318.49 g/mol. Its IUPAC name is 3-[2-[[4-cyano-1-hydroxy-8-(hydroxymethyl)-3-methylpyrido[1,2-a]benzimidazol-2-yl]diazenyl]-4-methyl-5-[[5-methyl-4-[[5-methyl-4-phenyldiazenyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]phenoxy]propane-1-sulfonic acid;bis(sulfur trioxide).

Molecular Properties

• Compound Name: 3-[2-[[4-cyano-1-hydroxy-8-(hydroxymethyl)-3-methylpyrido[1,2-a]benzimidazol-2-yl]diazenyl]-4-methyl-5-[[5-methyl-4-[[5-methyl-4-phenyldiazenyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]phenoxy]propane-1-sulfonic acid;bis(sulfur trioxide)
• PubChem CID: 157058791
• Molecular Formula: C50H51N11O18S7
• Molecular Weight: 1318.49 g/mol
• Exact Mass: 1317.15
• IUPAC Name: 3-[2-[[4-cyano-1-hydroxy-8-(hydroxymethyl)-3-methylpyrido[1,2-a]benzimidazol-2-yl]diazenyl]-4-methyl-5-[[5-methyl-4-[[5-methyl-4-phenyldiazenyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]phenoxy]propane-1-sulfonic acid;bis(sulfur trioxide)
• 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)c5nc6ccc(CO)cc6n5c4O)cc3C)cc2C)c(SCCCS(=O)(=O)O)cc1/N=N/c1ccccc1.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C50H51N11O12S5.2O3S/c1-30-21-41(57-60-48-33(4)36(28-51)49-52-37-14-13-34(29-62)24-44(37)61(49)50(48)63)45(73-15-8-18-76(64,65)66)25-38(30)55-58-42-23-32(3)40(27-47(42)75-17-10-20-78(70,71)72)56-59-43-22-31(2)39(54-53-35-11-6-5-7-12-35)26-46(43)74-16-9-19-77(67,68)69;2*1-4(2)3/h5-7,11-14,21-27,62-63H,8-10,15-20,29H2,1-4H3,(H,64,65,66)(H,67,68,69)(H,70,71,72);;/b54-53+,58-55+,59-56+,60-57+
• InChIKey: ABBOKBMCGHLEPN-XJVZORGTSA-N
• XLogP: 10.84
• TPSA: 455.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1318.49
LogP ≤ 5	10.84
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 3-[2-[[4-cyano-1-hydroxy-8-(hydroxymethyl)-3-methylpyrido[1,2-a]benzimidazol-2-yl]diazenyl]-4-methyl-5-[[5-methyl-4-[[5-methyl-4-phenyldiazenyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]phenoxy]propane-1-sulfonic acid;bis(sulfur trioxide)?

The IUPAC name of 3-[2-[[4-cyano-1-hydroxy-8-(hydroxymethyl)-3-methylpyrido[1,2-a]benzimidazol-2-yl]diazenyl]-4-methyl-5-[[5-methyl-4-[[5-methyl-4-phenyldiazenyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]phenoxy]propane-1-sulfonic acid;bis(sulfur trioxide) (CID 157058791) is 3-[2-[[4-cyano-1-hydroxy-8-(hydroxymethyl)-3-methylpyrido[1,2-a]benzimidazol-2-yl]diazenyl]-4-methyl-5-[[5-methyl-4-[[5-methyl-4-phenyldiazenyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]phenoxy]propane-1-sulfonic acid;bis(sulfur trioxide).

What is the SMILES notation for 3-[2-[[4-cyano-1-hydroxy-8-(hydroxymethyl)-3-methylpyrido[1,2-a]benzimidazol-2-yl]diazenyl]-4-methyl-5-[[5-methyl-4-[[5-methyl-4-phenyldiazenyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]phenoxy]propane-1-sulfonic acid;bis(sulfur trioxide)?

The canonical SMILES for 3-[2-[[4-cyano-1-hydroxy-8-(hydroxymethyl)-3-methylpyrido[1,2-a]benzimidazol-2-yl]diazenyl]-4-methyl-5-[[5-methyl-4-[[5-methyl-4-phenyldiazenyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]phenoxy]propane-1-sulfonic acid;bis(sulfur trioxide) 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)c5nc6ccc(CO)cc6n5c4O)cc3C)cc2C)c(SCCCS(=O)(=O)O)cc1/N=N/c1ccccc1.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of 3-[2-[[4-cyano-1-hydroxy-8-(hydroxymethyl)-3-methylpyrido[1,2-a]benzimidazol-2-yl]diazenyl]-4-methyl-5-[[5-methyl-4-[[5-methyl-4-phenyldiazenyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]phenoxy]propane-1-sulfonic acid;bis(sulfur trioxide)?

The InChIKey is ABBOKBMCGHLEPN-XJVZORGTSA-N. The full InChI is InChI=1S/C50H51N11O12S5.2O3S/c1-30-21-41(57-60-48-33(4)36(28-51)49-52-37-14-13-34(29-62)24-44(37)61(49)50(48)63)45(73-15-8-18-76(64,65)66)25-38(30)55-58-42-23-32(3)40(27-47(42)75-17-10-20-78(70,71)72)56-59-43-22-31(2)39(54-53-35-11-6-5-7-12-35)26-46(43)74-16-9-19-77(67,68)69;2*1-4(2)3/h5-7,11-14,21-27,62-63H,8-10,15-20,29H2,1-4H3,(H,64,65,66)(H,67,68,69)(H,70,71,72);;/b54-53+,58-55+,59-56+,60-57+;;.

What are the key properties of 3-[2-[[4-cyano-1-hydroxy-8-(hydroxymethyl)-3-methylpyrido[1,2-a]benzimidazol-2-yl]diazenyl]-4-methyl-5-[[5-methyl-4-[[5-methyl-4-phenyldiazenyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]phenoxy]propane-1-sulfonic acid;bis(sulfur trioxide)?

3-[2-[[4-cyano-1-hydroxy-8-(hydroxymethyl)-3-methylpyrido[1,2-a]benzimidazol-2-yl]diazenyl]-4-methyl-5-[[5-methyl-4-[[5-methyl-4-phenyldiazenyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]phenoxy]propane-1-sulfonic acid;bis(sulfur trioxide) has a molecular weight of 1318.49 g/mol, XLogP of 10.84, 24 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[4-cyano-1-hydroxy-8-(hydroxymethyl)-3-methylpyrido[1,2-a]benzimidazol-2-yl]diazenyl]-4-methyl-5-[[5-methyl-4-[[5-methyl-4-phenyldiazenyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]phenoxy]propane-1-sulfonic acid;bis(sulfur trioxide) is sourced from PubChem (CID 157058791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).