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

C26H26Cl2K3N7O7S2 — CID 18335441

IUPACtripotassium;4-[3-acetamido-4-[[4-cyano-1-(2,4-dichlorobenzene-6-id-1-yl)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-c1[c-]cc(Cl)cc1Cl.[K+].[K+].[K+]
InChIInChI=1S/C26H28Cl2N7O7S2.3K/c1-18(36)31-24-15-21(34(10-2-4-12-43(37,38)39)11-3-5-13-44(40,41)42)7-8-23(24)32-33-26-19(16-29)17-30-35(26)25-9-6-20(27)14-22(25)28;;;/h6-8,14-15,17H,2-5,10-13H2,1H3,(H,31,36)(H,37,38,39)(H,40,41,42);;;/q-1;3*+1/p-2/b33-32+;;;
InChIKeySJZUIAOBXRJYIF-KGMXHPFTSA-L
MW800.87 g/mol
LogP-4.31
Rot. Bonds15

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

tripotassium;4-[3-acetamido-4-[[4-cyano-1-(2,4-dichlorobenzene-6-id-1-yl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate (PubChem CID 18335441) has the molecular formula C26H26Cl2K3N7O7S2 and a molecular weight of 800.87 g/mol. Its IUPAC name is tripotassium;4-[3-acetamido-4-[[4-cyano-1-(2,4-dichlorobenzene-6-id-1-yl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate.

Molecular Properties

Compound Nametripotassium;4-[3-acetamido-4-[[4-cyano-1-(2,4-dichlorobenzene-6-id-1-yl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate
PubChem CID18335441
Molecular FormulaC26H26Cl2K3N7O7S2
Molecular Weight800.87 g/mol
Exact Mass798.96
IUPAC Nametripotassium;4-[3-acetamido-4-[[4-cyano-1-(2,4-dichlorobenzene-6-id-1-yl)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-c1[c-]cc(Cl)cc1Cl.[K+].[K+].[K+]
InChIInChI=1S/C26H28Cl2N7O7S2.3K/c1-18(36)31-24-15-21(34(10-2-4-12-43(37,38)39)11-3-5-13-44(40,41)42)7-8-23(24)32-33-26-19(16-29)17-30-35(26)25-9-6-20(27)14-22(25)28;;;/h6-8,14-15,17H,2-5,10-13H2,1H3,(H,31,36)(H,37,38,39)(H,40,41,42);;;/q-1;3*+1/p-2/b33-32+;;;
InChIKeySJZUIAOBXRJYIF-KGMXHPFTSA-L
XLogP-4.31
TPSA213.07 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.87
LogP ≤ 5-4.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tripotassium;4-[3-acetamido-4-[[4-cyano-1-(2,4-dichlorobenzene-6-id-1-yl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate?
The IUPAC name of tripotassium;4-[3-acetamido-4-[[4-cyano-1-(2,4-dichlorobenzene-6-id-1-yl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate (CID 18335441) is tripotassium;4-[3-acetamido-4-[[4-cyano-1-(2,4-dichlorobenzene-6-id-1-yl)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-(2,4-dichlorobenzene-6-id-1-yl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate?
The canonical SMILES for tripotassium;4-[3-acetamido-4-[[4-cyano-1-(2,4-dichlorobenzene-6-id-1-yl)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-c1[c-]cc(Cl)cc1Cl.[K+].[K+].[K+].
What is the InChIKey of tripotassium;4-[3-acetamido-4-[[4-cyano-1-(2,4-dichlorobenzene-6-id-1-yl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate?
The InChIKey is SJZUIAOBXRJYIF-KGMXHPFTSA-L. The full InChI is InChI=1S/C26H28Cl2N7O7S2.3K/c1-18(36)31-24-15-21(34(10-2-4-12-43(37,38)39)11-3-5-13-44(40,41)42)7-8-23(24)32-33-26-19(16-29)17-30-35(26)25-9-6-20(27)14-22(25)28;;;/h6-8,14-15,17H,2-5,10-13H2,1H3,(H,31,36)(H,37,38,39)(H,40,41,42);;;/q-1;3*+1/p-2/b33-32+;;;.
What are the key properties of tripotassium;4-[3-acetamido-4-[[4-cyano-1-(2,4-dichlorobenzene-6-id-1-yl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate?
tripotassium;4-[3-acetamido-4-[[4-cyano-1-(2,4-dichlorobenzene-6-id-1-yl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate has a molecular weight of 800.87 g/mol, XLogP of -4.31, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;4-[3-acetamido-4-[[4-cyano-1-(2,4-dichlorobenzene-6-id-1-yl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate is sourced from PubChem (CID 18335441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).