Benzyldimethylstearylammonium Chloride(122-19-0) 1H NMR
Product NameBenzyldimethylstearylammonium Chloride
CAS122-19-0
Molecular FormulaC27H50ClN
Molecular Weight424.15
InChIInChI=1S/C27H50N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27;/h19-21,23-24H,4-18,22,25-26H2,1-3H3;1H/q+1;/p-1
InChIKey SFVFIFLLYFPGHH-UHFFFAOYSA-M
SmilesC1(=CC=CC=C1)C[N+](C)(C)CCCCCCCCCCCCCCCCCC.[Cl-]
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MassMS-NW-9377 benzyldimethyloctadecylammonium chloride C27H50ClN (H2O) (Mass of molecular ion: 423)
Source Temperature: 240 °C Sample Temperature: 150 °C Direct, 75 eV
29.0 1.2 39.0 1.1 41.0 3.3 42.0 1.5 43.0 4.6 44.0 1.7 45.0 1.3 46.0 1.1 55.0 3.1 56.0 1.0 57.0 3.1 58.0 100.0 59.0 3.8 63.0 1.1 65.0 2.2 69.0 1.6 71.0 1.3 84.0 2.6 91.0 19.3 92.0 1.7 126.0 3.3 128.0 1.1 134.0 9.5 135.0 1.0 296.0 1.1 297.0 1.6
400 MHz in DMSO-d6 at 50C
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1H NMR 399.65 MHz C27 H50 Cl N 0.040 g : 0.5 ml DMSO-d6 at 50 C benzyldimethyloctadecylammonium chloride 
Assign. Shift(ppm)
A 7.612 B 7.51 C 4.668 D 3.329 E 3.018 F 1.788 G 1.30 J 1.25 K 0.856
Hz ppm Int.3047.61 7.626 38 3046.14 7.623 49 3040.28 7.608 55 3038.21 7.603 63 3006.10 7.522 46 3004.15 7.517 121 3002.20 7.513 55 2996.58 7.499 59 1865.84 4.669 91 1322.88 3.311 31 1322.63 3.310 31 1206.30 3.019 419 523.44 1.310 70 523.07 1.309 70 518.55 1.298 79 498.78 1.249 1000 349.24 0.874 51 342.41 0.857 170 335.45 0.840 62
in DMSO-d6
KBr disc
nujol mull
