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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

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Chemical structure C<sub>13</sub>H<sub>24</sub>ClN

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Figure 4

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₃H₂₄ClN
Molecular Weight	229.79 g/mol
Exact Mass	229.1597 Da
InChI	InChI=1S/C13H23N.ClH/c1-10-4-11(2)6-12(3,5-10)13(7-10,8-11)9-14;/h4-9,14H2,1-3H3;1H
InChIKey	QAWXVLAWMZSKRK-UHFFFAOYSA-N
SMILES	CC12CC3(C)CC(C)(C1)C(C2)(C3)C[NH3+].[Cl-]
Number of Atoms	39
Number of H-Bond Acceptors	0
Number of H-Bond Donors	1
Atoms in the Largest π-System	0
XLogP	5.4

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