Benzyldimethylstearylammonium Chloride(122-19-0) MS

Product NameBenzyldimethylstearylammonium Chloride

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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Mass

MS-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

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