Product NameN-(5-DIMETHYLAMINO-1-NAPHTHYLSULFONYL)-L-PROLINEPIPERIDINIUMSALT

CAS

Molecular FormulaC22H31N3O4S

Molecular Weight433.56424

InChIInChI=1/C17H20N2O4S.C5H11N/c1-18(2)14-8-3-7-13-12(14)6-4-10-16(13)24(22,23)19-11-5-9-15(19)17(20)21;1-2-4-6-5-3-1/h3-4,6-8,10,15H,5,9,11H2,1-2H3,(H,20,21);6H,1-5H2/t15-;/s3

InChIKey XIAWABGWHRCFHB-AVAJOTNLNA-N

Smiles[NH2+]1CCCCC1.C([O-])(=O)[C@@H]1CCCN1S(C1=C2C(C(N(C)C)=CC=C2)=CC=C1)(=O)=O |&1:9,r|

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Mass

MS-NW-2336          
N-(5-dimethylamino-1-naphthylsulfonyl)-L-proline piperidinium salt
C17H20N2O4S C5H11N  (Mass of molecular ion:    348)

   Source Temperature: 200 °C
   Sample Temperature: 130 °C
   Direct, 75 eV

      18.0       2.3
      28.0       2.3
      39.0       1.4
      41.0       4.0
      42.0       5.8
      43.0       1.2
      44.0       1.7
      56.0       1.2
      57.0       1.2
      63.0       1.0
      68.0       1.3
      69.0       1.0
      70.0       2.6
      77.0       1.5
      84.0       3.1
      84.5       1.2
      85.0       2.0
     114.0       1.1
     115.0       2.2
     126.0       3.0
     127.0       6.4
     128.0       4.9
     129.0       2.8
     131.0       2.2
     140.0       1.1
     141.0       1.1
     151.0       1.8
     151.5       3.7
     152.0       1.2
     153.0       1.0
     154.0       7.9
     155.0       6.5
     156.0       1.8
     167.0       1.4
     168.0      11.2
     169.0       5.3
     170.0      54.9
     171.0     100.0
     172.0      13.0
     174.0       1.6
     186.0       3.4
     203.0       1.2
     234.0       2.7
     235.0       2.7
     303.0       1.3
     348.0      14.5
     349.0       3.0
     350.0       1.0

400 MHz in D2O

¹H NMR	399.65 MHz
C₁₇ H₂₀ N₂ O₄ S	0.042 g : 0.5 ml D₂O
N-(5-dimethylamino-1-naphthylsulfonyl)-L-proline piperidinium salt

    Assign.     Shift(ppm)

      A             8.396
      B             8.237
      C             8.119
      D             7.459
      E             7.424
      F             7.001
      G             4.263
      J     *1      3.480
      K             3.158
      L     *1      3.14
      M             2.528
      N             1.95
      P     *2      1.86
      Q             1.743
      R             1.590
      S     *2      1.50

     Hz     ppm     Int.

   3360.23   8.408     86
   3351.44   8.386     95
   3296.26   8.248     79
   3287.60   8.227     87
   3249.02   8.130     80
   3248.05   8.128     86
   3241.70   8.112     91
   3240.72   8.109     91
   2989.14   7.480     67
   2981.69   7.461     82
   2980.59   7.459     88
   2975.34   7.445     64
   2973.14   7.440     73
   2967.65   7.426     81
   2966.80   7.424     82
   2959.11   7.405     64
   2801.64   7.011     93
   2794.07   6.992     87
   1710.33   4.280     50
   1705.69   4.268     62
   1702.27   4.260     60
   1697.27   4.247     58
   1396.48   3.495     34
   1393.92   3.488     33
   1390.99   3.481     30
   1388.31   3.474     33
   1386.96   3.471     35
   1268.19   3.174    231
   1262.45   3.159    290
   1256.47   3.144    277
   1248.41   3.124     42
   1246.09   3.118     57
   1010.62   2.529   1000
    791.63   1.981     37
    784.91   1.964     49
    779.05   1.950     44
    773.80   1.937     55
    768.43   1.923     33
    756.59   1.894     32
    708.50   1.773     55
    702.64   1.759    115
    696.78   1.744    206
    691.04   1.730    154
    685.18   1.715     82
    644.17   1.612     41
    638.31   1.598     87
    632.69   1.584    110
    626.83   1.569     58
    604.98   1.514     37
    598.27   1.497     35
    592.77   1.484     32

in D2O

KBr disc

nujol mull

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