tripotassium;4-[3-acetamido-4-[[4-cyano-1-(2-cyano-6-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate

C27H27K3N8O10S3 — CID 18335445

IUPACtripotassium;4-[3-acetamido-4-[[4-cyano-1-(2-cyano-6-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate
SMILESCC(=O)Nc1cc(N(CCCCS(=O)(=O)[O-])CCCCS(=O)(=O)[O-])ccc1/N=N/c1c(C#N)cnn1-c1c(C#N)cccc1SOO[O-].[K+].[K+].[K+]
InChIInChI=1S/C27H30N8O10S3.3K/c1-19(36)31-24-15-22(34(11-2-4-13-47(38,39)40)12-3-5-14-48(41,42)43)9-10-23(24)32-33-27-21(17-29)18-30-35(27)26-20(16-28)7-6-8-25(26)46-45-44-37;;;/h6-10,15,18,37H,2-5,11-14H2,1H3,(H,31,36)(H,38,39,40)(H,41,42,43);;;/q;3*+1/p-3/b33-32+;;;
InChIKeyOPZPRRBJVXDUML-KGMXHPFTSA-K
MW837.05 g/mol
LogP-6.31
Rot. Bonds18

About tripotassium;4-[3-acetamido-4-[[4-cyano-1-(2-cyano-6-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate

tripotassium;4-[3-acetamido-4-[[4-cyano-1-(2-cyano-6-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate (PubChem CID 18335445) has the molecular formula C27H27K3N8O10S3 and a molecular weight of 837.05 g/mol. Its IUPAC name is tripotassium;4-[3-acetamido-4-[[4-cyano-1-(2-cyano-6-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate.

Molecular Properties

Compound Nametripotassium;4-[3-acetamido-4-[[4-cyano-1-(2-cyano-6-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate
PubChem CID18335445
Molecular FormulaC27H27K3N8O10S3
Molecular Weight837.05 g/mol
Exact Mass835.99
IUPAC Nametripotassium;4-[3-acetamido-4-[[4-cyano-1-(2-cyano-6-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate
SMILESCC(=O)Nc1cc(N(CCCCS(=O)(=O)[O-])CCCCS(=O)(=O)[O-])ccc1/N=N/c1c(C#N)cnn1-c1c(C#N)cccc1SOO[O-].[K+].[K+].[K+]
InChIInChI=1S/C27H30N8O10S3.3K/c1-19(36)31-24-15-22(34(11-2-4-13-47(38,39)40)12-3-5-14-48(41,42)43)9-10-23(24)32-33-27-21(17-29)18-30-35(27)26-20(16-28)7-6-8-25(26)46-45-44-37;;;/h6-10,15,18,37H,2-5,11-14H2,1H3,(H,31,36)(H,38,39,40)(H,41,42,43);;;/q;3*+1/p-3/b33-32+;;;
InChIKeyOPZPRRBJVXDUML-KGMXHPFTSA-K
XLogP-6.31
TPSA278.38 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.05
LogP ≤ 5-6.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tripotassium;4-[3-acetamido-4-[[4-cyano-1-(2-cyano-6-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate?
The IUPAC name of tripotassium;4-[3-acetamido-4-[[4-cyano-1-(2-cyano-6-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate (CID 18335445) is tripotassium;4-[3-acetamido-4-[[4-cyano-1-(2-cyano-6-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate.
What is the SMILES notation for tripotassium;4-[3-acetamido-4-[[4-cyano-1-(2-cyano-6-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate?
The canonical SMILES for tripotassium;4-[3-acetamido-4-[[4-cyano-1-(2-cyano-6-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate is CC(=O)Nc1cc(N(CCCCS(=O)(=O)[O-])CCCCS(=O)(=O)[O-])ccc1/N=N/c1c(C#N)cnn1-c1c(C#N)cccc1SOO[O-].[K+].[K+].[K+].
What is the InChIKey of tripotassium;4-[3-acetamido-4-[[4-cyano-1-(2-cyano-6-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate?
The InChIKey is OPZPRRBJVXDUML-KGMXHPFTSA-K. The full InChI is InChI=1S/C27H30N8O10S3.3K/c1-19(36)31-24-15-22(34(11-2-4-13-47(38,39)40)12-3-5-14-48(41,42)43)9-10-23(24)32-33-27-21(17-29)18-30-35(27)26-20(16-28)7-6-8-25(26)46-45-44-37;;;/h6-10,15,18,37H,2-5,11-14H2,1H3,(H,31,36)(H,38,39,40)(H,41,42,43);;;/q;3*+1/p-3/b33-32+;;;.
What are the key properties of tripotassium;4-[3-acetamido-4-[[4-cyano-1-(2-cyano-6-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate?
tripotassium;4-[3-acetamido-4-[[4-cyano-1-(2-cyano-6-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate has a molecular weight of 837.05 g/mol, XLogP of -6.31, 18 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;4-[3-acetamido-4-[[4-cyano-1-(2-cyano-6-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate is sourced from PubChem (CID 18335445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).