2-[[4-[[5-acetamido-4-[[5-acetamido-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-4-cyano-1-hydroxy-8-methoxy-3-methylpyrido[1,2-a]benzimidazole-9-sulfonic acid

C52H52ClN13O20S7 — CID 136623977

IUPAC2-[[4-[[5-acetamido-4-[[5-acetamido-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-4-cyano-1-hydroxy-8-methoxy-3-methylpyrido[1,2-a]benzimidazole-9-sulfonic acid
SMILESCOc1ccc2nc3c(C#N)c(C)c(/N=N/c4cc(C)c(/N=N/c5cc(NC(C)=O)c(/N=N/c6cc(NC(C)=O)c(/N=N/c7ccc(Cl)c(S(=O)(=O)O)c7)cc6SCCCS(=O)(=O)O)cc5SCCCS(=O)(=O)O)cc4OCCCS(=O)(=O)O)c(O)n3c2c1S(=O)(=O)O
InChIInChI=1S/C52H52ClN13O20S7/c1-27-19-40(62-65-48-28(2)32(26-54)51-57-34-11-12-43(85-5)50(93(82,83)84)49(34)66(51)52(48)69)44(86-13-6-16-89(70,71)72)23-35(27)59-63-41-22-37(56-30(4)68)39(25-46(41)88-15-8-18-91(76,77)78)61-64-42-21-36(55-29(3)67)38(24-45(42)87-14-7-17-90(73,74)75)60-58-31-9-10-33(53)47(20-31)92(79,80)81/h9-12,19-25,69H,6-8,13-18H2,1-5H3,(H,55,67)(H,56,68)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)/b60-58+,63-59+,64-61+,65-62+
InChIKeyLKNRFUBOLKWNPZ-JODURXKDSA-N
MW1438.98 g/mol
LogP11.81
Rot. Bonds28

About 2-[[4-[[5-acetamido-4-[[5-acetamido-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-4-cyano-1-hydroxy-8-methoxy-3-methylpyrido[1,2-a]benzimidazole-9-sulfonic acid

2-[[4-[[5-acetamido-4-[[5-acetamido-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-4-cyano-1-hydroxy-8-methoxy-3-methylpyrido[1,2-a]benzimidazole-9-sulfonic acid (PubChem CID 136623977) has the molecular formula C52H52ClN13O20S7 and a molecular weight of 1438.98 g/mol. Its IUPAC name is 2-[[4-[[5-acetamido-4-[[5-acetamido-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-4-cyano-1-hydroxy-8-methoxy-3-methylpyrido[1,2-a]benzimidazole-9-sulfonic acid.

Molecular Properties

Compound Name2-[[4-[[5-acetamido-4-[[5-acetamido-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-4-cyano-1-hydroxy-8-methoxy-3-methylpyrido[1,2-a]benzimidazole-9-sulfonic acid
PubChem CID136623977
Molecular FormulaC52H52ClN13O20S7
Molecular Weight1438.98 g/mol
Exact Mass1437.12
IUPAC Name2-[[4-[[5-acetamido-4-[[5-acetamido-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-4-cyano-1-hydroxy-8-methoxy-3-methylpyrido[1,2-a]benzimidazole-9-sulfonic acid
SMILESCOc1ccc2nc3c(C#N)c(C)c(/N=N/c4cc(C)c(/N=N/c5cc(NC(C)=O)c(/N=N/c6cc(NC(C)=O)c(/N=N/c7ccc(Cl)c(S(=O)(=O)O)c7)cc6SCCCS(=O)(=O)O)cc5SCCCS(=O)(=O)O)cc4OCCCS(=O)(=O)O)c(O)n3c2c1S(=O)(=O)O
InChIInChI=1S/C52H52ClN13O20S7/c1-27-19-40(62-65-48-28(2)32(26-54)51-57-34-11-12-43(85-5)50(93(82,83)84)49(34)66(51)52(48)69)44(86-13-6-16-89(70,71)72)23-35(27)59-63-41-22-37(56-30(4)68)39(25-46(41)88-15-8-18-91(76,77)78)61-64-42-21-36(55-29(3)67)38(24-45(42)87-14-7-17-90(73,74)75)60-58-31-9-10-33(53)47(20-31)92(79,80)81/h9-12,19-25,69H,6-8,13-18H2,1-5H3,(H,55,67)(H,56,68)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)/b60-58+,63-59+,64-61+,65-62+
InChIKeyLKNRFUBOLKWNPZ-JODURXKDSA-N
XLogP11.81
TPSA508.71 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds28
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001438.98
LogP ≤ 511.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

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'}

Analyze 2-[[4-[[5-acetamido-4-[[5-acetamido-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-4-cyano-1-hydroxy-8-methoxy-3-methylpyrido[1,2-a]benzimidazole-9-sulfonic acid with MolForge

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Related Compounds

2-[[5-acetamido-4-[[5-acetamido-4-[[5-acetamido-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]-4-cyano-1-hydroxy-3,9-dimethylpyrido[1,2-a]benzimidazole-7-sulfonic acid
CID 136929141
2-[[4-[[5-acetamido-4-[[5-acetamido-4-[(4-chloro-2-cyano-5-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-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 136624048
2-[[4-[[4-[[4-[(4-chlorophenyl)diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(4-sulfobutoxy)phenyl]diazenyl]-4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazole-6-sulfonic acid;sulfur trioxide
CID 158708541
2-[[2-acetamido-4-[[4-[(7-chloro-4-cyano-1-hydroxy-3-methyl-6-sulfopyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,7-disulfonic acid
CID 136600875
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
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
2-[[2-acetamido-4-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methoxy-5-(3-sulfopropoxy)phenyl]diazenyl]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,6,8-trisulfonic acid
CID 136625587
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
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;sulfur trioxide
CID 159552046
2-[[4-[[4-[(7-acetamido-4-cyano-1-hydroxy-3-methyl-8-sulfopyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid;sulfur trioxide
CID 161139539
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
2-[[4-[[4-[(4-cyano-1-hydroxy-3,8-dimethyl-6-sulfopyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methoxy-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,6,8-trisulfonic acid
CID 136600869

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[5-acetamido-4-[[5-acetamido-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-4-cyano-1-hydroxy-8-methoxy-3-methylpyrido[1,2-a]benzimidazole-9-sulfonic acid?
The IUPAC name of 2-[[4-[[5-acetamido-4-[[5-acetamido-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-4-cyano-1-hydroxy-8-methoxy-3-methylpyrido[1,2-a]benzimidazole-9-sulfonic acid (CID 136623977) is 2-[[4-[[5-acetamido-4-[[5-acetamido-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-4-cyano-1-hydroxy-8-methoxy-3-methylpyrido[1,2-a]benzimidazole-9-sulfonic acid.
What is the SMILES notation for 2-[[4-[[5-acetamido-4-[[5-acetamido-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-4-cyano-1-hydroxy-8-methoxy-3-methylpyrido[1,2-a]benzimidazole-9-sulfonic acid?
The canonical SMILES for 2-[[4-[[5-acetamido-4-[[5-acetamido-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-4-cyano-1-hydroxy-8-methoxy-3-methylpyrido[1,2-a]benzimidazole-9-sulfonic acid is COc1ccc2nc3c(C#N)c(C)c(/N=N/c4cc(C)c(/N=N/c5cc(NC(C)=O)c(/N=N/c6cc(NC(C)=O)c(/N=N/c7ccc(Cl)c(S(=O)(=O)O)c7)cc6SCCCS(=O)(=O)O)cc5SCCCS(=O)(=O)O)cc4OCCCS(=O)(=O)O)c(O)n3c2c1S(=O)(=O)O.
What is the InChIKey of 2-[[4-[[5-acetamido-4-[[5-acetamido-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-4-cyano-1-hydroxy-8-methoxy-3-methylpyrido[1,2-a]benzimidazole-9-sulfonic acid?
The InChIKey is LKNRFUBOLKWNPZ-JODURXKDSA-N. The full InChI is InChI=1S/C52H52ClN13O20S7/c1-27-19-40(62-65-48-28(2)32(26-54)51-57-34-11-12-43(85-5)50(93(82,83)84)49(34)66(51)52(48)69)44(86-13-6-16-89(70,71)72)23-35(27)59-63-41-22-37(56-30(4)68)39(25-46(41)88-15-8-18-91(76,77)78)61-64-42-21-36(55-29(3)67)38(24-45(42)87-14-7-17-90(73,74)75)60-58-31-9-10-33(53)47(20-31)92(79,80)81/h9-12,19-25,69H,6-8,13-18H2,1-5H3,(H,55,67)(H,56,68)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)/b60-58+,63-59+,64-61+,65-62+.
What are the key properties of 2-[[4-[[5-acetamido-4-[[5-acetamido-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-4-cyano-1-hydroxy-8-methoxy-3-methylpyrido[1,2-a]benzimidazole-9-sulfonic acid?
2-[[4-[[5-acetamido-4-[[5-acetamido-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-4-cyano-1-hydroxy-8-methoxy-3-methylpyrido[1,2-a]benzimidazole-9-sulfonic acid has a molecular weight of 1438.98 g/mol, XLogP of 11.81, 28 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[5-acetamido-4-[[5-acetamido-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-4-cyano-1-hydroxy-8-methoxy-3-methylpyrido[1,2-a]benzimidazole-9-sulfonic acid is sourced from PubChem (CID 136623977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).