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

C24H21Cl2K2N7O6S — CID 18335391

IUPACdipotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butanoate
SMILESCCN(CCCC(=O)[O-])c1ccc(/N=N/c2c(C#N)cnn2-c2c(Cl)cc(S(=O)(=O)[O-])cc2Cl)c(NC(C)=O)c1.[K+].[K+]
InChIInChI=1S/C24H23Cl2N7O6S.2K/c1-3-32(8-4-5-22(35)36)16-6-7-20(21(9-16)29-14(2)34)30-31-24-15(12-27)13-28-33(24)23-18(25)10-17(11-19(23)26)40(37,38)39;;/h6-7,9-11,13H,3-5,8H2,1-2H3,(H,29,34)(H,35,36)(H,37,38,39);;/q;2*+1/p-2/b31-30+;;
InChIKeyLTJDRPYRTATLIP-DGVXSHAUSA-L
MW684.64 g/mol
LogP-2.31
Rot. Bonds11

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

dipotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butanoate (PubChem CID 18335391) has the molecular formula C24H21Cl2K2N7O6S and a molecular weight of 684.64 g/mol. Its IUPAC name is dipotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butanoate.

Molecular Properties

Compound Namedipotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butanoate
PubChem CID18335391
Molecular FormulaC24H21Cl2K2N7O6S
Molecular Weight684.64 g/mol
Exact Mass682.99
IUPAC Namedipotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butanoate
SMILESCCN(CCCC(=O)[O-])c1ccc(/N=N/c2c(C#N)cnn2-c2c(Cl)cc(S(=O)(=O)[O-])cc2Cl)c(NC(C)=O)c1.[K+].[K+]
InChIInChI=1S/C24H23Cl2N7O6S.2K/c1-3-32(8-4-5-22(35)36)16-6-7-20(21(9-16)29-14(2)34)30-31-24-15(12-27)13-28-33(24)23-18(25)10-17(11-19(23)26)40(37,38)39;;/h6-7,9-11,13H,3-5,8H2,1-2H3,(H,29,34)(H,35,36)(H,37,38,39);;/q;2*+1/p-2/b31-30+;;
InChIKeyLTJDRPYRTATLIP-DGVXSHAUSA-L
XLogP-2.31
TPSA196.00 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.64
LogP ≤ 5-2.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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 dipotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butanoate?
The IUPAC name of dipotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butanoate (CID 18335391) is dipotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butanoate.
What is the SMILES notation for dipotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butanoate?
The canonical SMILES for dipotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butanoate is CCN(CCCC(=O)[O-])c1ccc(/N=N/c2c(C#N)cnn2-c2c(Cl)cc(S(=O)(=O)[O-])cc2Cl)c(NC(C)=O)c1.[K+].[K+].
What is the InChIKey of dipotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butanoate?
The InChIKey is LTJDRPYRTATLIP-DGVXSHAUSA-L. The full InChI is InChI=1S/C24H23Cl2N7O6S.2K/c1-3-32(8-4-5-22(35)36)16-6-7-20(21(9-16)29-14(2)34)30-31-24-15(12-27)13-28-33(24)23-18(25)10-17(11-19(23)26)40(37,38)39;;/h6-7,9-11,13H,3-5,8H2,1-2H3,(H,29,34)(H,35,36)(H,37,38,39);;/q;2*+1/p-2/b31-30+;;.
What are the key properties of dipotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butanoate?
dipotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butanoate has a molecular weight of 684.64 g/mol, XLogP of -2.31, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichloro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butanoate is sourced from PubChem (CID 18335391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).