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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>6</sub>H<sub>14</sub>N<sub>2</sub>

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Extracted from

Figure 4

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₆H₁₄N₂
Molecular Weight	114.19 g/mol
Exact Mass	114.1157 Da
InChI	InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6+
InChIKey	SSJXIUAHEKJCMH-OLQVQODUSA-N
SMILES	C1CC[C@H]([C@H](C1)N)N
Number of Atoms	22
Number of H-Bond Acceptors	2
Number of H-Bond Donors	2
Atoms in the Largest π-System	0
XLogP	0.0

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