Show
This information is based on the molecular structure shown on the left side. For a decoupled sample, please refer to its individual details.

IUPAC Name: zinc;N-[(1R,2R)-2-[(1,3-dimethylimidazolidin-2-ylidene)amino]cyclohexyl]-1,3-dimethylimidazolidin-2-imine;oxolane;trifluoromethanesulfonate (C38H68F6N12O7S2Zn)


Canonical SMILES:
C1CCCO1.FC(S(=O)(=O)[O-])(F)F.FC(S(=O)(=O)[O-])(F)F.CN1CCN(C1=N[C@@H]1CCCC[C@H]1N=C1N(C)CCN1C)C.CN1CCN(C1=N[C@@H]1CCCC[C@H]1N=C1N(C)CCN1C)C.[Zn+2]
InChI:
InChI=1S/2C16H30N6.C4H8O.2CHF3O3S.Zn/c2*1-19-9-10-20(2)15(19)17-13-7-5-6-8-14(13)18-16-21(3)11-12-22(16)4;1-2-4-5-3-1;2*2-1(3,4)8(5,6)7;/h2*13-14H,5-12H2,1-4H3;1-4H2;2*(H,5,6,7);/q;;;;;+2/p-2/t2*13-,14-;;;;/m11..../s1
InChIKey:
RVBYFQZWFRUDCA-WAFKZFKJSA-L
Exact Mass: 1046.397096 g⋅mol-1
Crosslinks:   1st
 Sample Published on 2020-06-03    
Contributor: Alina Hermann

1. Rheinisch Westfälische Technische Hochschule Aachen, Germany

Authors: Alina Hermann1 - Sonja Herres-Pawlis2

1. Rheinisch Westfälische Technische Hochschule Aachen, Germany

2. Institute of Inorganic Chemistry, Rheinisch Westfälische Technische Hochschule Aachen, Germany


Sample type: Consists of molecule with defined structure
Sample DOI: 
Sample ID: 
Relations of this sample:

Reference in the Literature:

 
Analyses  
1H NMR, 13C NMR, process
This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.
1H nuclear magnetic resonance spectroscopy (1H NMR)  
Analysis DOI:
Analysis ID:

1H NMR (400 MHz, CDCl3, ppm) δ = 3.76 (m, 4H, THF), 3.76–3.73 (m, 4H, CHaliph, c), 3.70–3.16 (m, 16H, CH2, g-h), 3.00–2.75 (m, 24H, CH3, e,f), 2.29–2.15 (m, 4H, CH2,aliph, b), 1.85 (m, 4H, THF), 1.78–1.67 (m, 4H, CH2,aliph,, a), 1.46–1.26 (m, 4H, CH2,aliph, a’), 1.06–0.97 (m, 4H, CH2,aliph, b’).


13C nuclear magnetic resonance spectroscopy (13C NMR)  
Analysis DOI:
Analysis ID:

13C NMR (100 MHz, CDCl3, ppm) δ = 165.9 (4C, Cgua, d), 68.1 (4C, CHaliph. , c), 68.0 (2C, THF), 50.6/48.7 (8C, CH2, g-h), 36.6/36.4 (8C, CH3, e/f), 31.9 (4C, CH2,aliph, b/b’), 25.6 (2C, THF), 24.8/24.7 (4C, CH2,aliph, a/a’). Not all 13C signals could be detected and signals of the triflat ions (2C) are missing.

process  
Analysis DOI:
Analysis ID:

Assignment of atoms to the labels used in the analysis