tripotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butanoate

C26H24Cl2K3N7O9S2 — CID 18335433

IUPACtripotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butanoate
SMILESCC(=O)Nc1cc(N(CCCCS(=O)(=O)[O-])CCCC(=O)[O-])ccc1/N=N/c1c(C#N)cnn1-c1c(Cl)cc(S(=O)(=O)[O-])cc1Cl.[K+].[K+].[K+]
InChIInChI=1S/C26H27Cl2N7O9S2.3K/c1-16(36)31-23-11-18(34(9-4-5-24(37)38)8-2-3-10-45(39,40)41)6-7-22(23)32-33-26-17(14-29)15-30-35(26)25-20(27)12-19(13-21(25)28)46(42,43)44;;;/h6-7,11-13,15H,2-5,8-10H2,1H3,(H,31,36)(H,37,38)(H,39,40,41)(H,42,43,44);;;/q;3*+1/p-3/b33-32+;;;
InChIKeyBQCNXOZFOKKMEW-KGMXHPFTSA-K
MW830.85 g/mol
LogP-6.00
Rot. Bonds15

About tripotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butanoate

tripotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butanoate (PubChem CID 18335433) has the molecular formula C26H24Cl2K3N7O9S2 and a molecular weight of 830.85 g/mol. Its IUPAC name is tripotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butanoate.

Molecular Properties

Compound Nametripotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butanoate
PubChem CID18335433
Molecular FormulaC26H24Cl2K3N7O9S2
Molecular Weight830.85 g/mol
Exact Mass828.94
IUPAC Nametripotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butanoate
SMILESCC(=O)Nc1cc(N(CCCCS(=O)(=O)[O-])CCCC(=O)[O-])ccc1/N=N/c1c(C#N)cnn1-c1c(Cl)cc(S(=O)(=O)[O-])cc1Cl.[K+].[K+].[K+]
InChIInChI=1S/C26H27Cl2N7O9S2.3K/c1-16(36)31-23-11-18(34(9-4-5-24(37)38)8-2-3-10-45(39,40)41)6-7-22(23)32-33-26-17(14-29)15-30-35(26)25-20(27)12-19(13-21(25)28)46(42,43)44;;;/h6-7,11-13,15H,2-5,8-10H2,1H3,(H,31,36)(H,37,38)(H,39,40,41)(H,42,43,44);;;/q;3*+1/p-3/b33-32+;;;
InChIKeyBQCNXOZFOKKMEW-KGMXHPFTSA-K
XLogP-6.00
TPSA253.20 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.85
LogP ≤ 5-6.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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 tripotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tripotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butanoate?
The IUPAC name of tripotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butanoate (CID 18335433) is tripotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butanoate.
What is the SMILES notation for tripotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butanoate?
The canonical SMILES for tripotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butanoate is CC(=O)Nc1cc(N(CCCCS(=O)(=O)[O-])CCCC(=O)[O-])ccc1/N=N/c1c(C#N)cnn1-c1c(Cl)cc(S(=O)(=O)[O-])cc1Cl.[K+].[K+].[K+].
What is the InChIKey of tripotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butanoate?
The InChIKey is BQCNXOZFOKKMEW-KGMXHPFTSA-K. The full InChI is InChI=1S/C26H27Cl2N7O9S2.3K/c1-16(36)31-23-11-18(34(9-4-5-24(37)38)8-2-3-10-45(39,40)41)6-7-22(23)32-33-26-17(14-29)15-30-35(26)25-20(27)12-19(13-21(25)28)46(42,43)44;;;/h6-7,11-13,15H,2-5,8-10H2,1H3,(H,31,36)(H,37,38)(H,39,40,41)(H,42,43,44);;;/q;3*+1/p-3/b33-32+;;;.
What are the key properties of tripotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butanoate?
tripotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butanoate has a molecular weight of 830.85 g/mol, XLogP of -6.00, 15 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butanoate is sourced from PubChem (CID 18335433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).