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hydrogen carbonate; 2-hydroxyethyl(trimethyl)ammonium
hydrogen carbonate; 2-hydroxyethyl(trimethyl)ammonium ID: AN-42113
CAS:78-73-9
Supplier:AN PharmaTech Co Ltd

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SMILES:OCC[N+](C)(C)C.OC(=O)[O-]	6552
FORMULA: C6H15NO4
MASS: 165.1876
EXACT MASS: 165.1001080
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.5467     0.0000 
   O   3    5.2538     1.7320     0.0000 
   O   4    3.5255     1.7320     1.7320     0.0000 
   N   5    2.6457     5.1167     4.9102     3.4550     0.0000 
   C   6    1.7320     4.4433     4.5467     2.9153     1.0000     0.0000 
   C   7    3.6055     5.8837     5.4358     4.1683     1.0001     2.0000 
   C   8    3.1195     4.4891     4.0435     2.7641     1.0000     1.4142 
   C   9    2.5036     5.8489     5.8200     4.2701     1.0001     1.4143 
   C  10    1.0000     4.9102     5.2953     3.5870     1.7320     1.0000 
   C  11    4.3857     1.0000     1.0000     1.0000     4.4433     3.9121 
   H  12    1.4155     3.9330     4.2165     2.5180     1.5967     0.6199 
   H  13    2.1828     4.0523     3.9964     2.4315     1.0812     0.6199 
   H  14    3.8024     5.5358     4.9499     3.8047     1.1767     2.0940 
   H  15    4.2100     6.3917     5.8245     4.6637     1.6200     2.6200 
   H  16    3.5087     6.2739     5.9469     4.5873     1.1767     2.0940 
   H  17    2.6488     3.9906     3.7394     2.2964     1.1766     1.0698 
   H  18    3.5256     4.1736     3.5416     2.4456     1.6199     1.9037 
   H  19    3.6354     5.0148     4.4143     3.2827     1.1766     1.9038 
   H  20    3.1229     6.2614     6.0834     4.6228     1.1767     1.9039 
   H  21    2.6112     6.3397     6.3975     4.8106     1.6200     1.9038 
   H  22    1.8848     5.4756     5.6129     3.9833     1.1766     1.0698 
   H  23    1.5967     5.3795     5.6114     3.9471     1.4156     1.0813 
   H  24    1.0813     5.4191     5.8887     4.1699     2.1828     1.5967 
   H  25    0.6201     5.0005     5.8134     4.0941     3.1408     2.2901 
   H  26    4.1363     0.6201     2.2901     1.8397     5.0097     4.2472 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.4142     0.0000 
   C   9    1.4143     2.0000     0.0000 
   C  10    2.6458     2.3941     1.5060     0.0000 
   C  11    5.1167     3.7033     5.2699     4.5467     0.0000 
   H  12    2.5913     1.7679     1.9934     1.0812     3.4923     0.0000 
   H  13    1.9884     0.9736     1.8413     1.5967     3.4305     0.7970 
   H  14    0.6200     1.0698     1.9039     2.9083     4.7125     2.6146 
   H  15    0.6200     1.9038     1.9038     3.2380     5.5836     3.2096 
   H  16    0.6201     1.9038     1.0698     2.5121     5.5609     2.7134 
   H  17    1.9038     0.6200     2.0940     2.0631     3.2752     1.2440 
   H  18    1.9037     0.6200     2.6200     2.9034     3.3138     2.1182 
   H  19    1.0697     0.6201     2.0940     2.8243     4.1797     2.3393 
   H  20    1.0698     2.0939     0.6201     2.1243     5.6150     2.5141 
   H  21    1.9039     2.6200     0.6200     1.6788     5.8098     2.4209 
   H  22    1.9038     2.0939     0.6200     0.8902     4.9784     1.5478 
   H  23    2.1997     2.2716     0.9207     0.6200     4.9331     1.4515 
   H  24    2.9967     2.9526     1.6767     0.6200     5.1131     1.6888 
   H  25    4.0602     3.6973     2.8388     1.4158     4.9181     2.0285 
   H  26    5.8442     4.4880     5.6615     4.6007     1.4158     3.6921 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    1.8924     0.0000 
   H  15    2.5855     0.8768     0.0000 
   H  16    2.2573     1.2400     0.8768     0.0000 
   H  17    0.4752     1.6640     2.4531     2.2911     0.0000 
   H  18    1.3473     1.4142     2.2910     2.4531     0.8768     0.0000 
   H  19    1.5617     0.5374     1.4142     1.6640     1.2400     0.8768 
   H  20    2.2094     1.6640     1.4142     0.5374     2.3533     2.6924 
   H  21    2.4024     2.4531     2.2911     1.4143     2.6924     3.2400 
   H  22    1.6335     2.2911     2.4531     1.6640     2.0000     2.6923 
   H  23    1.6888     2.5613     2.7569     1.9714     2.0993     2.8498 
   H  24    2.2063     3.3460     3.5493     2.7448     2.6663     3.4890 
   H  25    2.7806     4.3138     4.6469     3.8897     3.2512     4.1272 
   H  26    3.9294     5.5541     6.3855     6.1832     3.9409     4.2515 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.0000     0.0000 
   H  21    2.6924     0.8769     0.0000 
   H  22    2.3533     1.2400     0.8768     0.0000 
   H  23    2.5850     1.5394     1.0655     0.3075     0.0000 
   H  24    3.3311     2.2781     1.6140     1.0966     0.7970     0.0000 
   H  25    4.1880     3.4537     2.8184     2.2268     1.9203     1.2047 
   H  26    5.0520     6.1182     6.1129     5.2384     5.1116     5.0696 

              H  25      H  26
              ----------------------
   H  25    0.0000 
   H  26    4.5467     0.0000 



ATOMIC CHARGES
   O   1   -0.3897605296
   O   2   -0.4935285506
   O   3   -0.5151867027
   O   4   -0.5151867027
   N   5    0.2384865432
   C   6   -0.0071413054
   C   7   -0.0417178374
   C   8   -0.0417178374
   C   9   -0.0417178374
   C  10    0.0841050724
   C  11    0.2304693762
   H  12    0.0837496772
   H  13    0.0837496772
   H  14    0.0778022833
   H  15    0.0778022833
   H  16    0.0778022833
   H  17    0.0778022833
   H  18    0.0778022833
   H  19    0.0778022833
   H  20    0.0778022833
   H  21    0.0778022833
   H  22    0.0778022833
   H  23    0.0610486378
   H  24    0.0610486378
   H  25    0.2096465517
   H  26    0.2934325797


BOND ANGLES
  10    1   25   C3   O3   HO    120.002
  11    2   26  Cac   O3   HO    120.002
   6    5    7   C3  N3+   C3    179.974
   6    5    8   C3  N3+   C3     90.000
   6    5    9   C3  N3+   C3     90.003
   7    5    8   C3  N3+   C3     89.997
   7    5    9   C3  N3+   C3     90.000
   8    5    9   C3  N3+   C3    179.974
   5    6   10  N3+   C3   C3    119.999
   5    6   12  N3+   C3   HC    160.002
   5    6   13  N3+   C3   HC     80.000
  10    6   12   C3   C3   HC     80.000
  10    6   13   C3   C3   HC    160.002
  12    6   13   HC   C3   HC     80.002
   5    7   14  N3+   C3   HC     90.004
   5    7   15  N3+   C3   HC    179.974
   5    7   16  N3+   C3   HC     90.001
  14    7   15   HC   C3   HC     90.000
  14    7   16   HC   C3   HC    179.974
  15    7   16   HC   C3   HC     89.995
   5    8   17  N3+   C3   HC     90.001
   5    8   18  N3+   C3   HC    179.974
   5    8   19  N3+   C3   HC     90.004
  17    8   18   HC   C3   HC     90.000
  17    8   19   HC   C3   HC    179.974
  18    8   19   HC   C3   HC     89.995
   5    9   20  N3+   C3   HC     89.999
   5    9   21  N3+   C3   HC    179.974
   5    9   22  N3+   C3   HC     89.996
  20    9   21   HC   C3   HC     90.005
  20    9   22   HC   C3   HC    179.974
  21    9   22   HC   C3   HC     90.000
   1   10    6   O3   C3   C3    119.999
   1   10   23   O3   C3   HC    159.996
   1   10   24   O3   C3   HC     80.006
   6   10   23   C3   C3   HC     80.006
   6   10   24   C3   C3   HC    159.996
  23   10   24   HC   C3   HC     79.990
   2   11    3   O3  Cac O.co2    119.999
   2   11    4   O3  Cac O.co2    120.001
   3   11    4 O.co2  Cac O.co2    120.001


TORSION ANGLES
  25    1   10    6    179.974
  25    1   10   23      0.026
  25    1   10   24      0.026
  26    2   11    3    179.974
  26    2   11    4      0.026
   7    5    6   10    179.974
   7    5    6   12      0.026
   7    5    6   13      0.026
   8    5    6   10    179.974
   8    5    6   12      0.026
   8    5    6   13      0.026
   9    5    6   10      0.026
   9    5    6   12    179.974
   9    5    6   13    179.974
   6    5    7   14      0.026
   6    5    7   15    179.974
   6    5    7   16    179.974
   8    5    7   14      0.026
   8    5    7   15    179.974
   8    5    7   16    179.974
   9    5    7   14    179.974
   9    5    7   15      0.026
   9    5    7   16      0.026
   6    5    8   17      0.026
   6    5    8   18    179.974
   6    5    8   19    179.974
   7    5    8   17    179.974
   7    5    8   18      0.026
   7    5    8   19      0.026
   9    5    8   17    179.974
   9    5    8   18      0.026
   9    5    8   19      0.026
   6    5    9   20    179.974
   6    5    9   21      0.026
   6    5    9   22      0.026
   7    5    9   20      0.026
   7    5    9   21    179.974
   7    5    9   22    179.974
   8    5    9   20      0.026
   8    5    9   21    179.974
   8    5    9   22    179.974
   5    6   10    1    179.974
   5    6   10   23      0.026
   5    6   10   24      0.026
  12    6   10    1      0.026
  12    6   10   23    179.974
  12    6   10   24    179.974
  13    6   10    1      0.026
  13    6   10   23    179.974
  13    6   10   24    179.974