tripotassium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-difluoro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxylatopropyl)anilino]butanoate

C30H30F2K3N7O8S — CID 21351233

IUPACtripotassium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-difluoro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxylatopropyl)anilino]butanoate
SMILESCC(=O)Nc1cc(N(CCCC(=O)[O-])CCCC(=O)[O-])ccc1/N=N/c1c(C#N)c(C(C)(C)C)nn1-c1c(F)cc(S(=O)(=O)[O-])cc1F.[K+].[K+].[K+]
InChIInChI=1S/C30H33F2N7O8S.3K/c1-17(40)34-24-13-18(38(11-5-7-25(41)42)12-6-8-26(43)44)9-10-23(24)35-36-29-20(16-33)28(30(2,3)4)37-39(29)27-21(31)14-19(15-22(27)32)48(45,46)47;;;/h9-10,13-15H,5-8,11-12H2,1-4H3,(H,34,40)(H,41,42)(H,43,44)(H,45,46,47);;;/q;3*+1/p-3/b36-35+;;;
InChIKeyULRWQLNYXGYBMX-ZRCOUJIOSA-K
MW803.97 g/mol
LogP-6.52
Rot. Bonds14

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

tripotassium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-difluoro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxylatopropyl)anilino]butanoate (PubChem CID 21351233) has the molecular formula C30H30F2K3N7O8S and a molecular weight of 803.97 g/mol. Its IUPAC name is tripotassium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-difluoro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxylatopropyl)anilino]butanoate.

Molecular Properties

Compound Nametripotassium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-difluoro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxylatopropyl)anilino]butanoate
PubChem CID21351233
Molecular FormulaC30H30F2K3N7O8S
Molecular Weight803.97 g/mol
Exact Mass803.08
IUPAC Nametripotassium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-difluoro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxylatopropyl)anilino]butanoate
SMILESCC(=O)Nc1cc(N(CCCC(=O)[O-])CCCC(=O)[O-])ccc1/N=N/c1c(C#N)c(C(C)(C)C)nn1-c1c(F)cc(S(=O)(=O)[O-])cc1F.[K+].[K+].[K+]
InChIInChI=1S/C30H33F2N7O8S.3K/c1-17(40)34-24-13-18(38(11-5-7-25(41)42)12-6-8-26(43)44)9-10-23(24)35-36-29-20(16-33)28(30(2,3)4)37-39(29)27-21(31)14-19(15-22(27)32)48(45,46)47;;;/h9-10,13-15H,5-8,11-12H2,1-4H3,(H,34,40)(H,41,42)(H,43,44)(H,45,46,47);;;/q;3*+1/p-3/b36-35+;;;
InChIKeyULRWQLNYXGYBMX-ZRCOUJIOSA-K
XLogP-6.52
TPSA236.13 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.97
LogP ≤ 5-6.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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 tripotassium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-difluoro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxylatopropyl)anilino]butanoate?
The IUPAC name of tripotassium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-difluoro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxylatopropyl)anilino]butanoate (CID 21351233) is tripotassium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-difluoro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxylatopropyl)anilino]butanoate.
What is the SMILES notation for tripotassium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-difluoro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxylatopropyl)anilino]butanoate?
The canonical SMILES for tripotassium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-difluoro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxylatopropyl)anilino]butanoate is CC(=O)Nc1cc(N(CCCC(=O)[O-])CCCC(=O)[O-])ccc1/N=N/c1c(C#N)c(C(C)(C)C)nn1-c1c(F)cc(S(=O)(=O)[O-])cc1F.[K+].[K+].[K+].
What is the InChIKey of tripotassium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-difluoro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxylatopropyl)anilino]butanoate?
The InChIKey is ULRWQLNYXGYBMX-ZRCOUJIOSA-K. The full InChI is InChI=1S/C30H33F2N7O8S.3K/c1-17(40)34-24-13-18(38(11-5-7-25(41)42)12-6-8-26(43)44)9-10-23(24)35-36-29-20(16-33)28(30(2,3)4)37-39(29)27-21(31)14-19(15-22(27)32)48(45,46)47;;;/h9-10,13-15H,5-8,11-12H2,1-4H3,(H,34,40)(H,41,42)(H,43,44)(H,45,46,47);;;/q;3*+1/p-3/b36-35+;;;.
What are the key properties of tripotassium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-difluoro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxylatopropyl)anilino]butanoate?
tripotassium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-difluoro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxylatopropyl)anilino]butanoate has a molecular weight of 803.97 g/mol, XLogP of -6.52, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-difluoro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]-N-(3-carboxylatopropyl)anilino]butanoate is sourced from PubChem (CID 21351233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).