2-[[4-[[4-[[4-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-[[4-(2-formyloxyanilino)-6-(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-nitrobenzenesulfonic acid;bis(sulfur trioxide)

C62H61N17O28S10 — CID 157263043

About 2-[[4-[[4-[[4-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-[[4-(2-formyloxyanilino)-6-(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-nitrobenzenesulfonic acid;bis(sulfur trioxide)

2-[[4-[[4-[[4-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-[[4-(2-formyloxyanilino)-6-(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-nitrobenzenesulfonic acid;bis(sulfur trioxide) (PubChem CID 157263043) has the molecular formula C62H61N17O28S10 and a molecular weight of 1812.93 g/mol. Its IUPAC name is 2-[[4-[[4-[[4-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-[[4-(2-formyloxyanilino)-6-(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-nitrobenzenesulfonic acid;bis(sulfur trioxide).

Molecular Properties

• Compound Name: 2-[[4-[[4-[[4-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-[[4-(2-formyloxyanilino)-6-(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-nitrobenzenesulfonic acid;bis(sulfur trioxide)
• PubChem CID: 157263043
• Molecular Formula: C62H61N17O28S10
• Molecular Weight: 1812.93 g/mol
• Exact Mass: 1811.11
• IUPAC Name: 2-[[4-[[4-[[4-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-[[4-(2-formyloxyanilino)-6-(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-nitrobenzenesulfonic acid;bis(sulfur trioxide)
• SMILES: COc1ccc2c(c1)nc1c(C#N)c(C)c(/N=N/c3cc(C)c(/N=N/c4cc(Nc5nc(Nc6ccccc6OC=O)nc(SCCCS(=O)(=O)O)n5)c(/N=N/c5cc(C)c(/N=N/c6ccc([N+](=O)[O-])cc6S(=O)(=O)O)cc5SCCCS(=O)(=O)O)cc4SCCCS(=O)(=O)O)cc3OCCCS(=O)(=O)O)c(O)n12.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C62H61N17O22S8.2O3S/c1-35-25-48(74-77-57-37(3)40(33-63)58-64-47-28-39(99-4)14-16-51(47)78(58)59(57)81)53(100-17-7-21-105(84,85)86)30-43(35)71-76-50-29-45(66-61-67-60(65-41-11-5-6-12-52(41)101-34-80)68-62(69-61)104-20-10-24-108(93,94)95)46(32-55(50)103-19-9-23-107(90,91)92)73-75-49-26-36(2)44(31-54(49)102-18-8-22-106(87,88)89)72-70-42-15-13-38(79(82)83)27-56(42)109(96,97)98;2*1-4(2)3/h5-6,11-16,25-32,34,81H,7-10,17-24H2,1-4H3,(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H2,65,66,67,68,69);;/b72-70+,75-73+,76-71+,77-74+
• InChIKey: AXRLCYXUQNBTEU-MBGHGWTQSA-N
• XLogP: 11.78
• TPSA: 685.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 42
• Rotatable Bonds: 37
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1812.93
LogP ≤ 5	11.78
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	42

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': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[[4-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-[[4-(2-formyloxyanilino)-6-(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-nitrobenzenesulfonic acid;bis(sulfur trioxide)?

The IUPAC name of 2-[[4-[[4-[[4-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-[[4-(2-formyloxyanilino)-6-(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-nitrobenzenesulfonic acid;bis(sulfur trioxide) (CID 157263043) is 2-[[4-[[4-[[4-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-[[4-(2-formyloxyanilino)-6-(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-nitrobenzenesulfonic acid;bis(sulfur trioxide).

What is the SMILES notation for 2-[[4-[[4-[[4-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-[[4-(2-formyloxyanilino)-6-(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-nitrobenzenesulfonic acid;bis(sulfur trioxide)?

The canonical SMILES for 2-[[4-[[4-[[4-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-[[4-(2-formyloxyanilino)-6-(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-nitrobenzenesulfonic acid;bis(sulfur trioxide) is COc1ccc2c(c1)nc1c(C#N)c(C)c(/N=N/c3cc(C)c(/N=N/c4cc(Nc5nc(Nc6ccccc6OC=O)nc(SCCCS(=O)(=O)O)n5)c(/N=N/c5cc(C)c(/N=N/c6ccc([N+](=O)[O-])cc6S(=O)(=O)O)cc5SCCCS(=O)(=O)O)cc4SCCCS(=O)(=O)O)cc3OCCCS(=O)(=O)O)c(O)n12.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of 2-[[4-[[4-[[4-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-[[4-(2-formyloxyanilino)-6-(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-nitrobenzenesulfonic acid;bis(sulfur trioxide)?

The InChIKey is AXRLCYXUQNBTEU-MBGHGWTQSA-N. The full InChI is InChI=1S/C62H61N17O22S8.2O3S/c1-35-25-48(74-77-57-37(3)40(33-63)58-64-47-28-39(99-4)14-16-51(47)78(58)59(57)81)53(100-17-7-21-105(84,85)86)30-43(35)71-76-50-29-45(66-61-67-60(65-41-11-5-6-12-52(41)101-34-80)68-62(69-61)104-20-10-24-108(93,94)95)46(32-55(50)103-19-9-23-107(90,91)92)73-75-49-26-36(2)44(31-54(49)102-18-8-22-106(87,88)89)72-70-42-15-13-38(79(82)83)27-56(42)109(96,97)98;2*1-4(2)3/h5-6,11-16,25-32,34,81H,7-10,17-24H2,1-4H3,(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H2,65,66,67,68,69);;/b72-70+,75-73+,76-71+,77-74+;;.

What are the key properties of 2-[[4-[[4-[[4-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-[[4-(2-formyloxyanilino)-6-(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-nitrobenzenesulfonic acid;bis(sulfur trioxide)?

2-[[4-[[4-[[4-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-[[4-(2-formyloxyanilino)-6-(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-nitrobenzenesulfonic acid;bis(sulfur trioxide) has a molecular weight of 1812.93 g/mol, XLogP of 11.78, 37 rotatable bonds, 8 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[4-[[4-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-[[4-(2-formyloxyanilino)-6-(3-sulfopropylsulfanyl)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-nitrobenzenesulfonic acid;bis(sulfur trioxide) is sourced from PubChem (CID 157263043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).