1-Hexadecylpyridinium bromide(140-72-7) IR1
Product Name1-Hexadecylpyridinium bromide
CAS140-72-7
Molecular FormulaC21H38BrN
Molecular Weight384.44
InChIInChI=1S/C21H38N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H/q+1;/p-1
InChIKey DVBJBNKEBPCGSY-UHFFFAOYSA-M
Smiles[N+]1(CCCCCCCCCCCCCCCC)C=CC=CC=1.[Br-]
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MassMS-NW-0430 1-hexadecylpyridinium bromide C21H38BrN (Mass of molecular ion: 383)
Source Temperature: 210 °C Sample Temperature: 220 °C Direct, 75 eV
26.0 5.3 27.0 16.0 28.0 5.1 29.0 31.8 37.0 1.7 38.0 1.6 39.0 14.0 40.0 2.6 41.0 76.6 42.0 18.0 43.0 100.0 44.0 3.4 49.0 2.5 50.0 11.0 51.0 14.6 52.0 25.9 53.0 8.0 54.0 6.4 55.0 71.7 56.0 21.2 57.0 98.2 58.0 4.4 67.0 6.5 68.0 4.5 69.0 42.7 70.0 13.0 71.0 53.0 72.0 3.0 78.0 4.2 79.0 33.8 80.0 3.1 81.0 2.8 82.0 3.2 83.0 24.1 84.0 6.6 85.0 32.0 86.0 2.0 95.0 1.3 96.0 1.3 97.0 14.4 98.0 3.8 99.0 8.8 107.0 2.1 109.0 1.9 111.0 5.5 112.0 2.1 113.0 5.8 121.0 1.0 123.0 1.0 125.0 1.8 126.0 1.3 127.0 4.4 135.0 51.1 136.0 2.5 137.0 48.7 138.0 2.2 141.0 3.5 148.0 1.1 149.0 10.9 150.0 1.6 151.0 10.3 155.0 3.0 163.0 2.0 165.0 1.9 169.0 2.1 183.0 1.0 225.0 4.2 304.0 1.8
90 MHz in CDCl3
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1H NMR 89.56 MHz C21 H38 Br N 0.043 g : 0.5 ml CDCl3 1-hexadecylpyridinium bromide 
Assign. Shift(ppm)
A 9.435 B 8.570 C 8.207 D 4.951 E 2.04 F 1.25 G 0.88
Hz ppm Int.848.06 9.470 44 842.19 9.404 44 769.00 8.587 24 740.69 8.271 31 734.31 8.200 38 451.13 5.038 24 443.81 4.956 44 436.44 4.874 27 126.69 1.415 29 124.56 1.391 36 111.75 1.248 1000 83.63 0.934 36 83.31 0.931 36 80.94 0.904 31 80.25 0.897 31 78.25 0.874 103 72.31 0.808 24 72.19 0.807 24
CCl4 solution
KBr disc
nujol mull
