Dimethyldioctadecylammonium bromide(3700-67-2) MS
Product NameDimethyldioctadecylammonium bromide
CAS3700-67-2
Molecular FormulaC38H80BrN
Molecular Weight630.95
InChIInChI=1S/C38H80N.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h5-38H2,1-4H3;1H/q+1;/p-1
InChIKey PSLWZOIUBRXAQW-UHFFFAOYSA-M
SmilesC(CCCCCCCCCCCCCCCCC)[N+](C)(C)CCCCCCCCCCCCCCCCCC.[Br-]
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MassMS-NW-9772 dimethyldioctadecylammonium bromide C38H80BrN (Mass of molecular ion: 629)
Source Temperature: 190 °C Sample Temperature: 160 °C Direct, 75 eV
18.0 1.6 29.0 1.5 41.0 4.5 42.0 1.7 43.0 9.5 44.0 18.2 55.0 6.4 56.0 2.1 57.0 14.7 58.0 46.4 59.0 1.8 67.0 1.3 68.0 1.4 69.0 4.9 70.0 3.6 71.0 6.6 72.0 1.4 81.0 1.2 82.0 1.4 83.0 3.5 84.0 3.3 85.0 3.7 91.0 1.3 92.0 1.9 94.0 4.0 96.0 3.8 97.0 2.6 98.0 1.3 99.0 1.2 111.0 1.1 135.0 2.7 137.0 2.6 268.0 2.5 282.0 1.8 283.0 1.6 294.0 5.2 295.0 1.3 296.0 100.0 297.0 23.0 298.0 2.6 322.0 1.9 534.0 1.5
400 MHz in CDCl3
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1H NMR 399.65 MHz C38 H80 Br N 0.030 g : 0.5 ml CDCl3 dimethyldioctadecylammonium bromide 
Assign. Shift(ppm)
A 3.526 B 3.433 C 1.698 D 1.36 E 1.26 F 0.879
Hz ppm Int.1418.58 3.550 31 1401.61 3.508 32 1372.07 3.434 201 542.72 1.358 56 542.36 1.358 56 526.86 1.319 35 526.61 1.318 35 525.63 1.316 34 519.78 1.301 52 502.08 1.257 1000 358.40 0.897 66 351.68 0.880 206 344.73 0.863 79
in CDCl3
KBr disc
nujol mull
