Domiphen bromide(538-71-6) Raman
Product NameDomiphen bromide
CAS538-71-6
Molecular FormulaC22H40BrNO
Molecular Weight414.46
InChIInChI=1S/C22H40NO.BrH/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22;/h13-15,17-18H,4-12,16,19-21H2,1-3H3;1H/q+1;/p-1
InChIKey OJIYIVCMRYCWSE-UHFFFAOYSA-M
SmilesC1(=CC=CC=C1)OCC[N+](C)(C)CCCCCCCCCCCC.[Br-]
400 MHz in DMSO-d6
-
1H NMR 399.65 MHz C22 H40 Br N O 0.040 g : 0.5 ml DMSO-d6 dodecyldimethyl(2-phenoxyethyl)ammonium bromide 
Assign. Shift(ppm)
A 7.337 B 7.00 C 4.462 D 3.819 E 3.426 F 3.179 G 1.720 J 1.29 K 1.25 L 0.858
Hz ppm Int.2941.04 7.360 119 2938.60 7.353 44 2933.11 7.340 163 2932.13 7.337 163 2927.61 7.326 45 2924.93 7.319 163 2805.54 7.020 370 2798.46 7.003 254 2797.24 7.000 239 2796.39 6.998 201 2791.99 6.987 52 2791.02 6.984 65 1787.72 4.474 89 1783.33 4.463 122 1778.81 4.451 94 1530.52 3.830 100 1525.63 3.818 126 1521.12 3.807 95 1378.17 3.449 80 1373.05 3.436 63 1369.87 3.428 74 1366.33 3.419 65 1361.33 3.407 84 1271.00 3.181 1000 694.70 1.739 48 691.53 1.731 58 687.38 1.720 63 684.81 1.714 57 680.42 1.703 49 499.51 1.250 978 349.98 0.876 130 343.38 0.860 418 336.30 0.842 154
in DMSO-d6
in D2O
KBr disc
nujol mull
