Interaction Scheme

Molecule

Hexamethylhexane 1 6 diaminium chloride
Hexamethylhexane-1,6-diaminium chloride

Host

P5a %28c3h6so3%29
P5A-(C3H6SO3)

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 3.97⋅105 ± 2.70⋅104 M-1
Kd =
logKa = 5.6 ± 0.03
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -31.96 ± 0.17 -7.64 ± 0.04
ΔH = -14.52 ± 0.18 -3.47 ± 0.04
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 Buffer System 20 mM phosphate pH-7.4
Solvents water
Additives Sodium dihydrog... 20.0 mM
Source of Concentration
Total concentration 20.0 mM
pH 7.4
Please find here information about the dataset this interaction is part of.
Citation:

W. Xue, P. Zavalij, L. Isaacs, SupraBank 2021, Pillar[ n ]MaxQ: A New High Affinity Host Family for Sequestration in Water (dataset). https://doi.org/10.34804/supra.2021092890

Link: https://doi.org/10.34804/supra.2021092890
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

W. Xue, P. Y. Zavalij, L. Isaacs, Angew. Chem. Int. Ed. 2020, 59, 13313–13319.

Link: https://doi.org/10.1002/anie.202005902
Export: BibTex | RIS | EndNote

Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of Hexamethylhexane-1,6-diaminium chloride (5.0377833753148616e-05 M) and P5A-(C3H6SO3) (0 — 0.00010075566750629723 M).