Interaction

curated

Interaction Scheme

Molecule

N methylquinuclidinium iodide
N-Methylquinuclidinium iodide

Host

Tri%289 10 dihydro 9 10 ethenoanthracene 11 12 dicarboxylic acid%29cyclophan
Tri(9,10-dihydro-9,10-ethenoanthracene-11,12-di...

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 7.90⋅104 ± 2000.0 M-1
Kd =
logKa = 4.9 ± 0.01
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -27.96 ± 0.06 -6.68 ± 0.01
ΔH = -18.8 ± 0.6 -4.49 ± 0.14
-TΔS = -9.2 ± 0.5 -2.2 ± 0.12
J mol-1 K-1 cal mol-1 K-1
ΔS = 30.9 ± 1.7 7.4 ± 0.4
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: MSC-ITC MicroCal Malvern Panalytical
Molecule: syringe
Partner: cell
Ninjection = 30
Vinjection = 10.0 𝜇L
Vinit = 3.0 𝜇L
Detailed information about the solvation.
Solvent System Buffer System 10 mM borate saline pH-9
Solvents water 100.0 %
Additives Sodium tetrabor... 10.0 mM
sodium chloride
hydrochloric acid
Source of Concentration
Total concentration 10.0 mM
pH 9.0
Please find here information about the dataset this interaction is part of.
Citation:

P. Corbett, J. Sanders, S. Otto, SupraBank 2024, Exploring the Relation between Amplification and Binding in Dynamic Combinatorial Libraries of Macrocyclic Synthetic Receptors in Water (dataset). https://doi.org/10.34804/supra.202109288

Link: https://doi.org/10.34804/supra.202109288
Export: BibTex | RIS | EndNote
Please find here information about the scholarly article describing the results derived from that data.
Citation:

P. T. Corbett, J. K. M. Sanders, S. Otto, Chem. Eur. J. 2008, 14, 2153–2166.

Link: https://doi.org/10.1002/chem.200701413
Export: BibTex | RIS | EndNote

Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of N-Methylquinuclidinium iodide (0.00025316455696202533 M) and Tri(9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylic acid)-cyclophane (0 — 0.0005063291139240507 M).