Interaction Scheme

Molecule

N n' dimethyl 1 4 diazabicyclo 2.2.2 octane
N,N'-dimethyl-1,4-diazabicyclo[2.2.2]octane

Host

Scx4
sCx4

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.50⋅107 ± 1.00⋅106 M-1
Kd =
logKa = 7.18 ± 0.03
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -40.96 ± 0.17 -9.79 ± 0.04
ΔH = -22.9 ± 0.1 -5.47 ± 0.02
-TΔS = -18.0 ± 0.1 -4.3 ± 0.02
J mol-1 K-1 cal mol-1 K-1
ΔS = 60.4 ± 0.3 14.4 ± 0.1
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Molecule: syringe
Partner: syringe
Detailed information about the solvation.
Solvent System Single Solvent
Solvent water
pH 7.0
Please find here information about the dataset this interaction is part of.
Citation:

D. Guo, Y. Liu, X. Hu, F. Ding, S. Peng, SupraBank 2024, Molecular recognition of amphiphilic p-sulfonatocalix[4]arene with organic ammoniums (dataset). https://doi.org/10.34804/supra.20210928218

Link: https://doi.org/10.34804/supra.20210928218
Export: BibTex | RIS | EndNote
Please find here information about the scholarly article describing the results derived from that data.
Citation:

X.-Y. Hu, S. Peng, D.-S. Guo, F. Ding, Y. Liu, Supramolecular Chemistry 2014, 27, 336–345.

Link: https://doi.org/10.1080/10610278.2014.967242
Export: BibTex | RIS | EndNote

Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of N,N'-dimethyl-1,4-diazabicyclo[2.2.2]octane (1.3333333333333334e-06 M) and sCx4 (0 — 2.666666666666667e-06 M).