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4-(2-Hydroxyethyl)piperazine-1-ethanesulfonic acid hemisodium salt
4-(2-Hydroxyethyl)piperazine-1-ethanesulfonic acid hemisodium salt ID: API-28947
CAS:103404-87-1
Supplier:APIchem

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SMILES:S(=O)(=O)([O-])CCN1CCN(CC1)CCO.[Na+]	ChemMol.com
FORMULA: C8H17N2NaO4S
MASS: 260.2863
EXACT MASS: 260.0806723
INTERATOMIC DISTANCES

              S   1     Na   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
  Na   2    1.7320     0.0000 
   O   3    7.2111     8.8882     0.0000 
   O   4    1.0000     1.0000     8.1853     0.0000 
   O   5    1.0000     1.5060     7.5142     1.4142     0.0000 
   O   6    1.0000     2.3942     7.0382     1.4142     2.0000     0.0000 
   N   7    2.6457     4.3589     4.5826     3.6055     3.1196     2.5036 
   N   8    4.5826     6.2450     2.6457     5.5678     4.8715     4.5020 
   C   9    3.0000     4.5826     4.3589     4.0000     3.1623     3.1623 
   C  10    3.4641     5.1961     4.0000     4.3589     4.0576     3.0880 
   C  11    4.0000     5.5678     3.4641     5.0000     4.1231     4.1231 
   C  12    4.3589     6.0827     3.0000     5.2915     4.8439     4.0664 
   C  13    1.7320     3.4641     5.5678     2.6457     2.3942     1.5060 
   C  14    5.5678     7.2111     1.7320     6.5574     5.8079     5.5016 
   C  15    1.0000     2.6457     6.2450     2.0000     1.4142     1.4142 
   C  16    6.2450     7.9372     1.0000     7.2111     6.5927     6.0445 
   H  17    3.1022     4.8211     4.5875     3.9317     3.8094     2.5952 
   H  18    3.8917     5.6148     3.9399     4.7287     4.5641     3.3853 
   H  19    3.1671     4.6148     4.5429     4.1528     3.1320     3.5003 
   H  20    2.4267     3.9716     4.9779     3.4240     2.5426     2.7042 
   H  21    4.5875     6.1177     3.1021     5.5866     4.6499     4.7402 
   H  22    3.9399     5.3983     3.8917     4.9303     3.9117     4.2124 
   H  23    4.5429     6.2747     3.1671     5.4242     5.1306     4.1174 
   H  24    4.9779     6.7003     2.4267     5.9114     5.4468     4.6788 
   H  25    1.4156     3.1022     6.1176     2.1997     2.2716     0.9207 
   H  26    2.1829     3.8917     5.3983     2.9967     2.9527     1.6769 
   H  27    6.1177     7.7334     1.4155     7.1127     6.3035     6.0924 
   H  28    5.3983     6.9829     2.1829     6.3974     5.5365     5.4435 
   H  29    1.5967     3.1512     5.7556     2.5913     1.7679     1.9934 
   H  30    1.0812     2.4059     6.5415     1.9884     0.9736     1.8413 
   H  31    5.7557     7.4664     1.5967     6.7054     6.1657     5.4990 
   H  32    6.5415     8.2566     1.0812     7.4838     6.9625     6.2535 
   H  33    7.6540     9.3512     0.6201     8.6142     8.0077     7.4193 

              N   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    2.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    1.0000     1.7320     1.7320     0.0000 
   C  11    1.7320     1.0000     1.0000     2.0000     0.0000 
   C  12    1.7320     1.0000     2.0000     1.0000     1.7320     0.0000 
   C  13    1.0000     3.0000     1.7320     1.7320     2.6457     2.6457 
   C  14    3.0000     1.0000     2.6457     2.6457     1.7320     1.7320 
   C  15    1.7320     3.6055     2.0000     2.6457     3.0000     3.4641 
   C  16    3.6055     1.7320     3.4641     3.0000     2.6457     2.0000 
   H  17    1.0813     2.3451     2.0295     0.6200     2.5068     1.5967 
   H  18    1.5968     2.0295     2.3451     0.6200     2.5068     1.0812 
   H  19    1.5968     2.0295     0.6200     2.3451     1.0812     2.5068 
   H  20    1.0812     2.3451     0.6200     2.0294     1.5967     2.5067 
   H  21    2.3451     1.0812     1.5967     2.5067     0.6200     2.0294 
   H  22    2.0295     1.5968     1.0812     2.5068     0.6200     2.3451 
   H  23    2.0295     1.5968     2.5068     1.0812     2.3451     0.6200 
   H  24    2.3451     1.0813     2.5068     1.5967     2.0295     0.6200 
   H  25    1.5967     3.5889     2.3451     2.1828     3.2657     3.1512 
   H  26    1.0812     2.9561     2.0295     1.4155     2.8113     2.4059 
   H  27    3.5889     1.5967     3.1512     3.2657     2.1829     2.3451 
   H  28    2.9561     1.0812     2.4059     2.8113     1.4155     2.0295 
   H  29    1.4155     3.1102     1.4332     2.4059     2.4267     3.1021 
   H  30    2.1829     3.8982     2.1944     3.1512     3.1671     3.8917 
   H  31    3.1102     1.4156     3.1022     2.4267     2.4059     1.4332 
   H  32    3.8982     2.1829     3.8917     3.1671     3.1512     2.1944 
   H  33    5.0104     3.1408     4.8708     4.3433     4.0130     3.3533 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.0000     0.0000 
   C  15    1.0000     4.5826     0.0000 
   C  16    4.5826     1.0000     5.2915     0.0000 
   H  17    1.4156     3.2657     2.4059     3.5889     0.0000 
   H  18    2.1829     2.8113     3.1512     2.9561     0.7971     0.0000 
   H  19    2.1829     2.8113     2.1944     3.7220     2.6463     2.9532 
   H  20    1.4155     3.2657     1.4332     4.0760     2.1561     2.6462 
   H  21    3.2657     1.4155     3.5889     2.4059     3.0556     2.9498 
   H  22    2.8113     2.1829     2.9561     3.1512     2.9499     3.0556 
   H  23    2.8113     2.1829     3.7220     2.1944     1.5278     0.7846 
   H  24    3.2657     1.4156     4.0761     1.4332     2.1652     1.5278 
   H  25    0.6200     4.5875     1.0813     5.1245     1.7320     2.5291 
   H  26    0.6200     3.9399     1.5968     4.3997     0.9350     1.7320 
   H  27    4.5875     0.6200     5.1245     1.0812     3.8856     3.4207 
   H  28    3.9399     0.6200     4.3997     1.5968     3.4208     3.0945 
   H  29    1.0812     4.0630     0.6200     4.8262     2.3121     2.9752 
   H  30    1.5968     4.8385     0.6200     5.6193     2.9753     3.6918 
   H  31    4.0630     1.0813     4.8263     0.6200     3.0000     2.3438 
   H  32    4.8385     1.5968     5.6193     0.6200     3.7118     3.0000 
   H  33    5.9770     2.2901     6.7056     1.4158     4.9034     4.2029 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    1.5278     2.1652     0.0000 
   H  22    0.7846     1.5278     0.7971     0.0000 
   H  23    3.0556     2.9498     2.6462     2.9532     0.0000 
   H  24    2.9499     3.0556     2.1561     2.6463     0.7971     0.0000 
   H  25    2.7657     1.9785     3.8856     3.4208     3.2325     3.7661 
   H  26    2.5703     1.8727     3.4207     3.0945     2.4432     3.0114 
   H  27    3.2325     3.7661     1.7320     2.5292     2.7656     1.9785 
   H  28    2.4432     3.0114     0.9349     1.7320     2.5703     1.8728 
   H  29    1.5763     0.8348     3.0000     2.3438     3.4439     3.6944 
   H  30    2.2154     1.5763     3.7118     3.0000     4.2097     4.4883 
   H  31    3.4440     3.6944     2.3121     2.9753     1.5763     0.8348 
   H  32    4.2097     4.4882     2.9752     3.6918     2.2154     1.5763 
   H  33    5.0943     5.4857     3.6870     4.4691     3.4185     2.7467 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7971     0.0000 
   H  27    5.1826     4.5499     0.0000 
   H  28    4.5499     3.9767     0.7971     0.0000 
   H  29    1.4515     1.6888     4.5826     3.8383     0.0000 
   H  30    1.6889     2.2064     5.3421     4.5826     0.7971     0.0000 
   H  31    4.5826     3.8383     1.4515     1.6889     4.3994     5.1964 
   H  32    5.3421     4.5826     1.6888     2.2064     5.1964     5.9935 
   H  33    6.5026     5.7571     2.0285     2.7807     6.2417     7.0341 

              H  31      H  32      H  33
              ---------------------------------
   H  31    0.0000 
   H  32    0.7971     0.0000 
   H  33    1.9203     1.2046     0.0000 



ATOMIC CHARGES
   S   1    0.0000000000
  Na   2    0.0000000000
   O   3    0.0000000000
   O   4   -1.0000000000
   O   5    0.0000000000
   O   6    0.0000000000
   N   7    0.0000000000
   N   8    0.0000000000
   C   9    0.0000000000
   C  10    0.0000000000
   C  11    0.0000000000
   C  12    0.0000000000
   C  13    0.0000000000
   C  14    0.0000000000
   C  15    0.0000000000
   C  16    0.0000000000
   H  17    0.0000000000
   H  18    0.0000000000
   H  19    0.0000000000
   H  20    0.0000000000
   H  21    0.0000000000
   H  22    0.0000000000
   H  23    0.0000000000
   H  24    0.0000000000
   H  25    0.0000000000
   H  26    0.0000000000
   H  27    0.0000000000
   H  28    0.0000000000
   H  29    0.0000000000
   H  30    0.0000000000
   H  31    0.0000000000
   H  32    0.0000000000
   H  33    0.0000000000


BOND ANGLES
   4    1    5   O-  Sac   O2     90.000
   4    1    6   O-  Sac   O2     90.000
   4    1   15   O-  Sac   C3    179.974
   5    1    6   O2  Sac   O2    179.974
   5    1   15   O2  Sac   C3     90.000
   6    1   15   O2  Sac   C3     90.000
  16    3   33   C3   O3   HO    119.997
   9    7   10   C3   N3   C3    119.999
   9    7   13   C3   N3   C3    120.001
  10    7   13   C3   N3   C3    120.001
  11    8   12   C3   N3   C3    119.999
  11    8   14   C3   N3   C3    120.001
  12    8   14   C3   N3   C3    120.001
   7    9   11   N3   C3   C3    120.001
   7    9   19   N3   C3   HC    160.002
   7    9   20   N3   C3   HC     79.995
  11    9   19   C3   C3   HC     79.997
  11    9   20   C3   C3   HC    160.004
  19    9   20   HC   C3   HC     80.007
   7   10   12   N3   C3   C3    120.001
   7   10   17   N3   C3   HC     80.004
   7   10   18   N3   C3   HC    160.002
  12   10   17   C3   C3   HC    159.996
  12   10   18   C3   C3   HC     79.997
  17   10   18   HC   C3   HC     79.999
   8   11    9   N3   C3   C3    120.001
   8   11   21   N3   C3   HC     79.995
   8   11   22   N3   C3   HC    160.002
   9   11   21   C3   C3   HC    160.004
   9   11   22   C3   C3   HC     79.997
  21   11   22   HC   C3   HC     80.007
   8   12   10   N3   C3   C3    120.001
   8   12   23   N3   C3   HC    160.002
   8   12   24   N3   C3   HC     80.004
  10   12   23   C3   C3   HC     79.997
  10   12   24   C3   C3   HC    159.996
  23   12   24   HC   C3   HC     79.999
   7   13   15   N3   C3   C3    120.001
   7   13   25   N3   C3   HC    159.996
   7   13   26   N3   C3   HC     79.997
  15   13   25   C3   C3   HC     80.004
  15   13   26   C3   C3   HC    160.002
  25   13   26   HC   C3   HC     79.999
   8   14   16   N3   C3   C3    120.001
   8   14   27   N3   C3   HC    160.004
   8   14   28   N3   C3   HC     79.997
  16   14   27   C3   C3   HC     79.995
  16   14   28   C3   C3   HC    160.002
  27   14   28   HC   C3   HC     80.007
   1   15   13  Sac   C3   C3    120.001
   1   15   29  Sac   C3   HC    160.004
   1   15   30  Sac   C3   HC     79.997
  13   15   29   C3   C3   HC     79.995
  13   15   30   C3   C3   HC    160.002
  29   15   30   HC   C3   HC     80.007
   3   16   14   O3   C3   C3    120.001
   3   16   31   O3   C3   HC    159.996
   3   16   32   O3   C3   HC     79.997
  14   16   31   C3   C3   HC     80.004
  14   16   32   C3   C3   HC    160.002
  31   16   32   HC   C3   HC     79.999


TORSION ANGLES
   4    1   15   13    180.000
   4    1   15   29    180.000
   4    1   15   30    180.000
   5    1   15   13    179.974
   5    1   15   29      0.026
   5    1   15   30      0.026
   6    1   15   13      0.026
   6    1   15   29    179.974
   6    1   15   30    179.974
  33    3   16   14    179.974
  33    3   16   31      0.026
  33    3   16   32      0.026
  10    7    9   11      0.026
  10    7    9   19    179.974
  10    7    9   20    179.974
  13    7    9   11    179.974
  13    7    9   19      0.026
  13    7    9   20      0.026
   9    7   10   12      0.026
   9    7   10   17    179.974
   9    7   10   18    179.974
  13    7   10   12    179.974
  13    7   10   17      0.026
  13    7   10   18      0.026
   9    7   13   15      0.026
   9    7   13   25    179.974
   9    7   13   26    179.974
  10    7   13   15    179.974
  10    7   13   25      0.026
  10    7   13   26      0.026
  12    8   11    9      0.026
  12    8   11   21    179.974
  12    8   11   22    179.974
  14    8   11    9    179.974
  14    8   11   21      0.026
  14    8   11   22      0.026
  11    8   12   10      0.026
  11    8   12   23    179.974
  11    8   12   24    179.974
  14    8   12   10    179.974
  14    8   12   23      0.026
  14    8   12   24      0.026
  11    8   14   16    179.974
  11    8   14   27      0.026
  11    8   14   28      0.026
  12    8   14   16      0.026
  12    8   14   27    179.974
  12    8   14   28    179.974
   7    9   11    8      0.026
   7    9   11   21    179.974
   7    9   11   22    179.974
  19    9   11    8    179.974
  19    9   11   21      0.026
  19    9   11   22      0.026
  20    9   11    8    179.974
  20    9   11   21      0.026
  20    9   11   22      0.026
   7   10   12    8      0.026
   7   10   12   23    179.974
   7   10   12   24    179.974
  17   10   12    8    179.974
  17   10   12   23      0.026
  17   10   12   24      0.026
  18   10   12    8    179.974
  18   10   12   23      0.026
  18   10   12   24      0.026
   7   13   15    1    179.974
   7   13   15   29      0.026
   7   13   15   30      0.026
  25   13   15    1      0.026
  25   13   15   29    179.974
  25   13   15   30    179.974
  26   13   15    1      0.026
  26   13   15   29    179.974
  26   13   15   30    179.974
   8   14   16    3    179.974
   8   14   16   31      0.026
   8   14   16   32      0.026
  27   14   16    3      0.026
  27   14   16   31    179.974
  27   14   16   32    179.974
  28   14   16    3      0.026
  28   14   16   31    179.974
  28   14   16   32    179.974