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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>10</sub>H<sub>18</sub>ClN

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Figure 4

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₀H₁₈ClN
Molecular Weight	187.71 g/mol
Exact Mass	187.1128 Da
InChI	InChI=1S/C10H17N.ClH/c11-6-10-4-7-1-8(5-10)3-9(10)2-7;/h7-9H,1-6,11H2;1H
InChIKey	UQGLDOMMFBFFSE-UHFFFAOYSA-N
SMILES	C1C2CC3CC1CC3(C2)C[NH3+].[Cl-]
Number of Atoms	30
Number of H-Bond Acceptors	0
Number of H-Bond Donors	1
Atoms in the Largest π-System	0
XLogP	3.6

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