Dihexadecyldimethylammonium bromide(70755-47-4) MS
Product NameDihexadecyldimethylammonium bromide
CAS70755-47-4
Molecular FormulaC34H72BrN
Molecular Weight574.85
InChIInChI=1S/C34H72N.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(3,4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h5-34H2,1-4H3;1H/q+1;/p-1
InChIKey VIXPKJNAOIWFMW-UHFFFAOYSA-M
Smiles[N+](C)(C)(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC.[Br-]
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MassMS-IW-7584 dihexadecyldimethylammonium bromide C34H72BrN (Mass of molecular ion: 573)
Source Temperature: 200 °C Sample Temperature: 250 °C Direct, 75 eV
15.0 2.9 17.0 2.2 18.0 12.0 27.0 2.0 28.0 3.5 29.0 4.8 30.0 1.3 32.0 1.0 39.0 2.2 41.0 12.2 42.0 6.4 43.0 22.7 44.0 37.8 45.0 1.9 53.0 1.0 54.0 1.7 55.0 15.1 56.0 6.2 57.0 30.6 58.0 70.0 59.0 2.9 67.0 3.2 68.0 2.4 69.0 10.6 70.0 11.0 71.0 11.7 72.0 1.7 77.0 1.3 78.0 2.5 79.0 1.8 80.0 1.3 81.0 3.0 82.0 3.5 83.0 7.2 84.0 8.5 85.0 6.7 91.0 7.6 92.0 9.3 93.0 2.0 94.0 9.7 95.0 1.9 96.0 9.6 97.0 5.5 98.0 3.7 99.0 1.7 104.0 2.7 105.0 2.4 106.0 1.0 110.0 1.8 111.0 2.3 112.0 2.3 113.0 1.0 115.0 1.1 117.0 2.8 125.0 1.0 126.0 1.7 128.0 1.2 129.0 1.6 133.0 1.0 135.0 5.6 137.0 5.2 140.0 1.5 149.0 1.2 151.0 1.1 154.0 1.3 168.0 1.1 182.0 1.2 210.0 1.1 212.0 1.0 218.0 2.1 252.0 2.4 254.0 3.3 255.0 1.7 260.0 1.0 264.0 3.7 266.0 21.1 267.0 4.9 268.0 100.0 269.0 19.9 270.0 2.1 292.0 1.4 294.0 15.5 295.0 3.5 296.0 1.0 320.0 4.9 321.0 1.2 346.0 1.2 473.0 1.9 474.0 1.1 475.0 1.8 476.0 1.5 477.0 1.0 478.0 2.5 479.0 1.1
400 MHz in CDCl3
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1H NMR 399.65 MHz C34 H72 Br N 0.041 g : 0.5 ml CDCl3 dihexadecyldimethylammonium bromide 
Assign. Shift(ppm)
A 3.507 B 3.404 C 1.71 D 1.36 E 1.25 F 0.880
Hz ppm Int.1409.91 3.528 36 1401.37 3.507 32 1392.94 3.486 39 1360.47 3.405 253 541.87 1.356 61 527.22 1.320 32 526.98 1.319 32 519.90 1.301 50 501.34 1.255 1000 358.52 0.898 74 351.81 0.881 248 344.73 0.863 93
in CDCl3
KBr disc
nujol mull
