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

C45H38ClN11O18S7 — CID 136600875

IUPAC2-[[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
SMILESCC(=O)Nc1cc(/N=N/c2cc(OCCCS(=O)(=O)O)c(/N=N/c3c(C)c(C#N)c4nc5c(S(=O)(=O)O)c(Cl)ccc5n4c3O)cc2C)c(SCCCS(=O)(=O)O)cc1/N=N/c1nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc3c2s1
InChIInChI=1S/C45H38ClN11O18S7/c1-21-14-32(53-55-38-22(2)27(20-47)43-49-39-34(57(43)44(38)59)9-8-28(46)42(39)82(72,73)74)35(75-10-4-12-78(60,61)62)18-29(21)51-54-33-17-30(48-23(3)58)31(19-36(33)76-11-5-13-79(63,64)65)52-56-45-50-40-37(81(69,70)71)16-24-15-25(80(66,67)68)6-7-26(24)41(40)77-45/h6-9,14-19,59H,4-5,10-13H2,1-3H3,(H,48,58)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)/b54-51+,55-53+,56-52+
InChIKeyZTHRPYDQWOJJME-CEBKSUASSA-N
MW1280.78 g/mol
LogP10.07
Rot. Bonds20

About 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

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 (PubChem CID 136600875) has the molecular formula C45H38ClN11O18S7 and a molecular weight of 1280.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID136600875
Molecular FormulaC45H38ClN11O18S7
Molecular Weight1280.78 g/mol
Exact Mass1279.01
IUPAC Name2-[[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
SMILESCC(=O)Nc1cc(/N=N/c2cc(OCCCS(=O)(=O)O)c(/N=N/c3c(C)c(C#N)c4nc5c(S(=O)(=O)O)c(Cl)ccc5n4c3O)cc2C)c(SCCCS(=O)(=O)O)cc1/N=N/c1nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc3c2s1
InChIInChI=1S/C45H38ClN11O18S7/c1-21-14-32(53-55-38-22(2)27(20-47)43-49-39-34(57(43)44(38)59)9-8-28(46)42(39)82(72,73)74)35(75-10-4-12-78(60,61)62)18-29(21)51-54-33-17-30(48-23(3)58)31(19-36(33)76-11-5-13-79(63,64)65)52-56-45-50-40-37(81(69,70)71)16-24-15-25(80(66,67)68)6-7-26(24)41(40)77-45/h6-9,14-19,59H,4-5,10-13H2,1-3H3,(H,48,58)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)/b54-51+,55-53+,56-52+
InChIKeyZTHRPYDQWOJJME-CEBKSUASSA-N
XLogP10.07
TPSA458.55 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds20
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001280.78
LogP ≤ 510.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

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-[[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 with MolForge

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Related Compounds

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
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-[[4-[[4-[(4-cyano-1-hydroxy-8-methoxy-3-methyl-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 159345379
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-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
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-[[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-[[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-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-(hydroxymethyl)-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid;bis(sulfur trioxide)
CID 157278424
2-[[4-[[4-[[4-cyano-1-hydroxy-8-(hydroxymethyl)-3-methyl-6-sulfopyrido[1,2-a]benzimidazol-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-(hydroxymethyl)-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4-sulfonic acid;sulfur trioxide
CID 160868047
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
CID 135979221
CID 135979221

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)Nc1cc(/N=N/c2cc(OCCCS(=O)(=O)O)c(/N=N/c3c(C)c(C#N)c4nc5c(S(=O)(=O)O)c(Cl)ccc5n4c3O)cc2C)c(SCCCS(=O)(=O)O)cc1/N=N/c1nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc3c2s1.
What is the InChIKey of 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?
The InChIKey is ZTHRPYDQWOJJME-CEBKSUASSA-N. The full InChI is InChI=1S/C45H38ClN11O18S7/c1-21-14-32(53-55-38-22(2)27(20-47)43-49-39-34(57(43)44(38)59)9-8-28(46)42(39)82(72,73)74)35(75-10-4-12-78(60,61)62)18-29(21)51-54-33-17-30(48-23(3)58)31(19-36(33)76-11-5-13-79(63,64)65)52-56-45-50-40-37(81(69,70)71)16-24-15-25(80(66,67)68)6-7-26(24)41(40)77-45/h6-9,14-19,59H,4-5,10-13H2,1-3H3,(H,48,58)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)/b54-51+,55-53+,56-52+.
What are the key properties of 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?
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 has a molecular weight of 1280.78 g/mol, XLogP of 10.07, 20 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136600875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).