Spatial arrangements of cyclodextrin host–guest complexes in solution studied by 13C NMR and molecular modelling

Konstantin Lebedinskiy, Ivan Barvík, Zdeněk Tošner, Ivana Císařová, Jindřich Jindřich and Radim Hrdina
Beilstein J. Org. Chem. 2024, 20, 331–335. https://doi.org/10.3762/bjoc.20.33

Chemical Information

Calculated using the Chemistry Development Kit 2.12
Molecular Formula C14H22ClN
Molecular Weight 239.78 g/mol
Exact Mass 239.1441 Da
InChI
InChI=1S/C14H21N.ClH/c15-6-14-4-11-8-1-7-2-9(11)13(14)10(3-7)12(8)5-14;/h7-13H,1-6,15H2;1H
InChIKey
DEQOSHSZXYBMBO-UHFFFAOYSA-N
SMILES
C1C2CC3C4CC5(CC(C14)C(C2)C35)C[NH3+].[Cl-]
Number of Atoms 38
Number of H-Bond Acceptors 0
Number of H-Bond Donors 1
Atoms in the Largest π-System 0
XLogP 4.9
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