TETRAHEPTYLAMMONIUM IODIDE(3535-83-9) MS
Product NameTETRAHEPTYLAMMONIUM IODIDE
CAS3535-83-9
Molecular FormulaC28H60IN
Molecular Weight537.69
InChIInChI=1S/C28H60N.HI/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2,27-23-19-15-11-7-3)28-24-20-16-12-8-4;/h5-28H2,1-4H3;1H/q+1;/p-1
InChIKey KCSOHLKZTZMKQA-UHFFFAOYSA-M
Smiles[N+](CCCCCCC)(CCCCCCC)(CCCCCCC)CCCCCCC.[I-]
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MassMS-IW-4181 tetraheptylammonium iodide C28H60IN (Mass of molecular ion: 537)
Source Temperature: 160 °C Sample Temperature: 120 °C Direct, 75 eV
17.0 1.5 18.0 8.5 27.0 1.5 29.0 3.6 30.0 1.2 39.0 1.0 41.0 8.1 42.0 2.3 43.0 10.1 44.0 3.4 55.0 5.1 56.0 1.9 57.0 27.2 58.0 5.4 69.0 1.0 70.0 1.6 71.0 1.0 84.0 1.2 98.0 2.2 99.0 3.0 112.0 1.5 126.0 1.0 128.0 2.8 140.0 2.9 142.0 17.2 143.0 1.8 212.0 1.3 224.0 6.4 225.0 1.1 226.0 100.0 227.0 17.0 228.0 1.3 252.0 2.8 310.0 2.0 311.0 3.4
400 MHz in CDCl3
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1H NMR 399.65 MHz C28 H60 I N 0.036 g : 0.5 ml CDCl3 tetraheptylammonium iodide 
Assign. Shift(ppm)
A 3.360 B 1.692 C 1.40 D 1.29 E 0.887
Hz ppm Int.1351.32 3.382 174 1345.70 3.368 137 1343.02 3.361 160 1339.84 3.353 133 1334.35 3.339 182 691.77 1.731 41 684.45 1.713 104 683.47 1.711 103 677.37 1.695 141 669.80 1.676 118 661.50 1.656 54 579.83 1.451 35 570.92 1.429 102 565.43 1.415 164 560.06 1.402 254 557.13 1.395 255 556.88 1.394 255 554.44 1.388 271 539.92 1.351 109 532.35 1.333 109 526.61 1.318 161 524.54 1.313 173 520.14 1.302 304 517.94 1.296 464 515.14 1.289 405 511.23 1.280 310 361.45 0.905 363 354.61 0.888 1000 347.66 0.870 393
in CDCl3
KBr disc
nujol mull
