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

C53H51ClN14O19S7 — CID 136624048

IUPAC2-[[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
SMILESCC(=O)Nc1cc(/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)cc2NC(C)=O)c(SCCCS(=O)(=O)O)cc1/N=N/c1cc(S(=O)(=O)O)c(Cl)cc1C#N
InChIInChI=1S/C53H51ClN14O19S7/c1-27-16-42(64-67-50-29(3)34(26-56)52-59-45-18-33(93(81,82)83)15-28(2)51(45)68(52)53(50)71)46(87-9-6-12-90(72,73)74)21-36(27)60-65-43-19-39(58-31(5)70)41(23-47(43)88-10-7-13-91(75,76)77)63-66-44-20-38(57-30(4)69)40(22-48(44)89-11-8-14-92(78,79)80)62-61-37-24-49(94(84,85)86)35(54)17-32(37)25-55/h15-24,71H,6-14H2,1-5H3,(H,57,69)(H,58,70)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)/b62-61+,65-60+,66-63+,67-64+
InChIKeyGXOLXVMIEPYWNM-PBTPXLJZSA-N
MW1447.99 g/mol
LogP11.98
Rot. Bonds27

About 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

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 (PubChem CID 136624048) has the molecular formula C53H51ClN14O19S7 and a molecular weight of 1447.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID136624048
Molecular FormulaC53H51ClN14O19S7
Molecular Weight1447.99 g/mol
Exact Mass1446.12
IUPAC Name2-[[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
SMILESCC(=O)Nc1cc(/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)cc2NC(C)=O)c(SCCCS(=O)(=O)O)cc1/N=N/c1cc(S(=O)(=O)O)c(Cl)cc1C#N
InChIInChI=1S/C53H51ClN14O19S7/c1-27-16-42(64-67-50-29(3)34(26-56)52-59-45-18-33(93(81,82)83)15-28(2)51(45)68(52)53(50)71)46(87-9-6-12-90(72,73)74)21-36(27)60-65-43-19-39(58-31(5)70)41(23-47(43)88-10-7-13-91(75,76)77)63-66-44-20-38(57-30(4)69)40(22-48(44)89-11-8-14-92(78,79)80)62-61-37-24-49(94(84,85)86)35(54)17-32(37)25-55/h15-24,71H,6-14H2,1-5H3,(H,57,69)(H,58,70)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)/b62-61+,65-60+,66-63+,67-64+
InChIKeyGXOLXVMIEPYWNM-PBTPXLJZSA-N
XLogP11.98
TPSA523.27 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds27
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001447.99
LogP ≤ 511.98
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-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 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-[[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-[[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
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
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
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-7-methoxy-3-methylpyrido[1,2-a]benzimidazole-8-sulfonic acid;sulfur trioxide
CID 158775239
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
2-[[4-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-propoxy-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid;methanesulfonic acid
CID 137147816
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-cyano-1-hydroxy-3,7-dimethyl-6-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 157235920

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)Nc1cc(/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)cc2NC(C)=O)c(SCCCS(=O)(=O)O)cc1/N=N/c1cc(S(=O)(=O)O)c(Cl)cc1C#N.
What is the InChIKey of 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?
The InChIKey is GXOLXVMIEPYWNM-PBTPXLJZSA-N. The full InChI is InChI=1S/C53H51ClN14O19S7/c1-27-16-42(64-67-50-29(3)34(26-56)52-59-45-18-33(93(81,82)83)15-28(2)51(45)68(52)53(50)71)46(87-9-6-12-90(72,73)74)21-36(27)60-65-43-19-39(58-31(5)70)41(23-47(43)88-10-7-13-91(75,76)77)63-66-44-20-38(57-30(4)69)40(22-48(44)89-11-8-14-92(78,79)80)62-61-37-24-49(94(84,85)86)35(54)17-32(37)25-55/h15-24,71H,6-14H2,1-5H3,(H,57,69)(H,58,70)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)/b62-61+,65-60+,66-63+,67-64+.
What are the key properties of 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?
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 has a molecular weight of 1447.99 g/mol, XLogP of 11.98, 27 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-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 is sourced from PubChem (CID 136624048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).