Interaction Scheme

Molecule

Untitled
Benzyltriethylammonium

c = 350.0 — 10000.0 µM

Host

Cx4 ch2coo
Cx4-CH2COOH

c = 1000.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 50.12 M-1
Kd =
logKa = 1.7
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -9.7 -2.32
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Nucleus 1H
Detailed information about the solvation.
Solvent System Buffer System 100 mM deuterated phosphate pD-7.3
Solvents Deuterium Oxide
Additives Disodium deuter...
Sodium dideuter...
Source of Concentration estimated
Total concentration 100.0 mM
pH 7.3
Please find here information about the dataset this interaction is part of.
Citation:

G. Arena, S. Gentile, F. G. Gulino, D. Sciotto, C. Sgarlata, SupraBank 2024, Water-soluble pentasulfonatocalix[5]arene: selective recognition of ditopic trimethylammonium cations by a triple non-covalent interaction (dataset). https://doi.org/10.34804/supra.20210928270

Link: https://doi.org/10.34804/supra.20210928270
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

G. Arena, S. Gentile, F. G. Gulino, D. Sciotto, C. Sgarlata, Tetrahedron Letters 2004, 45, 7091–7094.

Link: https://doi.org/10.1016/j.tetlet.2004.07.108
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of Benzyltriethylammonium (0.3990422984836393 M) and Cx4-CH2COOH (0 — 0.7980845969672786 M).