Interaction

curated

Interaction Scheme

Molecule

1 propylamine
1-Propylamine

Host

Cb6
CB*6

Indicator

Untitled
1-methylbutylammonium

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 4.50⋅107 ± 2.00⋅106 M-1
Kd =
logKa = 7.65 ± 0.02
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -43.68 ± 0.11 -10.44 ± 0.03
ΔH = -41.0 ± 0.2 -9.8 ± 0.05
-TΔS = -2.7 ± 0.2 -0.65 ± 0.05
J mol-1 K-1 cal mol-1 K-1
ΔS = 9.1 ± 0.7 2.2 ± 0.2
These are the specifications of the determination of the experimental results.
Detection Method: Competitive
Assay Type: Competitive Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: MicroCal VP-ITC
VCell = 1400.0 𝜇L
VSyringe = 350.0 𝜇L
Molecule: syringe
Partner: cell
Indicator: cell
Detailed information about the solvation.
Solvent System Single Solvent
Solvent water
Please find here information about the dataset this interaction is part of.
Citation:

Y. Inoue, K. Kim, N. Selvapalam, Y. Kim, H. Kim, Y. Ko, M. Rekharsky, SupraBank 2024, Complexation of Aliphatic Ammonium Ions with a Water‐Soluble Cucurbit[6]uril Derivative in Pure Water: Isothermal Calorimetric, NMR, and X‐ray Crystallographic Study (dataset). https://doi.org/10.34804/supra.20240304510

Link: https://doi.org/10.34804/supra.20240304510
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

Y. Kim, H. Kim, Y. H. Ko, N. Selvapalam, M. V. Rekharsky, Y. Inoue, K. Kim, Chemistry A European J 2009, 15, 6143–6151.

Link: https://doi.org/10.1002/chem.200900305
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of 1-Propylamine (4.4444444444444444e-07 M) and CB*6 (0 — 8.888888888888889e-07 M).