10-[2-(dimethylamino)propyl]-N,N-dimethyl-10H-phenothiazine-2-sulphonamide monomethanesulphonate (13115-40-7) IR2

Product Name10-[2-(dimethylamino)propyl]-N,N-dimethyl-10H-phenothiazine-2-sulphonamide monomethanesulphonate

Molecular FormulaC20H29N3O5S3

Molecular Weight487.65636

InChIInChI=1S/C19H25N3O2S2.CH4O3S/c1-14(20(2)3)13-22-16-8-6-7-9-18(16)25-19-11-10-15(12-17(19)22)26(23,24)21(4)5;1-5(2,3)4/h6-12,14H,13H2,1-5H3;1H3,(H,2,3,4)

InChIKey JGKVKXPDDVRUKC-UHFFFAOYSA-N

SmilesC1=C2C(SC3=C(N2CC(N(C)C)C)C=CC=C3)=CC=C1S(N(C)C)(=O)=O.CS(O)(=O)=O

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Mass

MS-IW-3786          
10-(2-(dimethylamino)propyl)-N,N-dimethyl-2-phenothiazinesulfonamide methanesulfonate
C19H25N3O2S2 CH4O3S (Mass of molecular ion:    391)

   Source Temperature: 160 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      15.0       1.2
      42.0       1.2
      44.0       1.3
      70.0       1.0
      72.0     100.0
      73.0       5.3
      79.0       2.5
      81.0       1.3
      96.0       2.9
     210.0       1.1
     211.0       1.2
     320.0       2.0
     391.0       1.7

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₉ H₂₅ N₃ O₂ S₂	0.040 g : 0.5 ml CDCl₃
10-(2-(dimethylamino)propyl)-N,N-dimethyl-2-phenothiazinesulfonamide methanesulfonate

    Assign.     Shift(ppm)

      A            11.
      B             7.376
      C             7.354
      D             7.32
      E             7.29
      F             7.222
      G             7.190
      J             7.078
      K     *1      4.647
      L     *1      4.018
      M             3.654
      N     *2      2.892
      P             2.816
      Q     *2      2.733
      R             1.494
     
     J(K,L)=-14.3HZ
     J(K,M)=5.3HZ
     J(L,M)=7.7HZ

     Hz     ppm     Int.

   2946.97   7.374     84
   2945.50   7.371     99
   2941.47   7.361    153
   2933.59   7.341     58
   2927.92   7.327     32
   2927.18   7.325     39
   2926.45   7.323     41
   2925.72   7.321     40
   2919.86   7.307     35
   2918.21   7.302     44
   2915.09   7.295     89
   2891.65   7.236     46
   2890.18   7.232     49
   2883.96   7.217     64
   2882.49   7.213     59
   2876.81   7.199     51
   2869.30   7.180     37
   2868.57   7.178     37
   2836.33   7.098     34
   2835.23   7.095     34
   2828.82   7.079     51
   2827.72   7.076     50
   1155.96   2.893    507
   1125.74   2.817    631
   1092.41   2.734   1000
    600.60   1.503    170
    593.83   1.486    169

in CDCl3

KBr disc

nujol mull

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