BENZOYLTHIOCHOLINE IODIDE(10561-14-5) IR1
Product NameBENZOYLTHIOCHOLINE IODIDE
CAS10561-14-5
Molecular FormulaC12H18INOS
Molecular Weight351.25
InChIInChI=1S/C12H18NOS.HI/c1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11;/h4-8H,9-10H2,1-3H3;1H/q+1;/p-1
InChIKey PCGVSJGEHWZOBK-UHFFFAOYSA-M
SmilesC1(=CC=CC=C1)C(=O)SCC[N+](C)(C)C.[I-]
400 MHz in DMSO-d6
90 MHz in DMSO-d6
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1H NMR 399.65 MHz C12 H18 I N O S 0.039 g : 0.5 ml DMSO-d6 benzoylthiocholine iodide 
Assign. Shift(ppm)
A 7.971 B 7.761 C 7.621 D *1 3.566 E *1 3.513 F 3.222
Hz ppm Int.3190.43 7.984 89 3189.45 7.981 112 3184.20 7.968 34 3182.25 7.963 130 3180.91 7.960 105 3102.78 7.764 66 3095.34 7.746 46 3053.71 7.641 89 3052.12 7.637 38 3045.65 7.621 118 3038.33 7.603 55 1429.93 3.578 40 1426.64 3.570 36 1423.34 3.562 49 1420.04 3.554 63 1418.95 3.551 71 1409.30 3.527 70 1407.96 3.523 63 1404.79 3.516 46 1401.49 3.507 33 1398.07 3.499 37 1287.84 3.223 1000
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1H NMR 89.56 MHz C12 H18 I N O S 0.040 g : 0.5 ml DMSO-d6 benzoylthiocholine iodide Assign. Shift(ppm)
A 7.96 B 7.74 C 7.65 D 3.53 E 3.214
Hz ppm Int.718.50 8.023 63 716.88 8.005 80 710.69 7.936 99 708.69 7.914 128 695.50 7.766 50 691.19 7.718 60 689.44 7.699 86 688.06 7.683 104 687.38 7.676 148 685.81 7.658 53 680.13 7.595 81 316.44 3.534 330 287.81 3.214 1000
KBr disc
