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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>11</sub>H<sub>20</sub>N]<sup>+</sup>

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Figure 4

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	[C₁₁H₂₀N]⁺
Molecular Weight	166.28 g/mol
Exact Mass	166.1596 Da
InChI	InChI=1S/C11H19N/c1-12-7-11-5-8-2-9(6-11)4-10(11)3-8/h8-10,12H,2-7H2,1H3/p+1
InChIKey	AUQHHONRNXPYQM-UHFFFAOYSA-O
SMILES	C[NH2+]CC12CC3CC(CC1C3)C2
Number of Atoms	32
Number of H-Bond Acceptors	0
Number of H-Bond Donors	1
Atoms in the Largest π-System	0
XLogP	3.1

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