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Agmatine sulfate
Agmatine sulfate ID: API-45825
CAS:2482-00-0
Supplier:APIchem

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SMILES:N(=C(N)N)CCCCN	ChemMol.com
FORMULA: C5H14N4
MASS: 130.1915
EXACT MASS: 130.1218465
INTERATOMIC DISTANCES

              N   1      N   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    4.3589     0.0000 
   N   3    1.7320     6.0828     0.0000 
   N   4    1.7320     5.2915     1.7320     0.0000 
   C   5    1.7320     2.6458     3.4641     3.0000     0.0000 
   C   6    2.6457     1.7321     4.3589     3.6055     1.0000     0.0000 
   C   7    1.0000     3.4641     2.6457     2.0000     1.0000     1.7320 
   C   8    3.4641     1.0001     5.1961     4.5826     1.7320     1.0000 
   C   9    1.0000     5.1962     1.0000     1.0000     2.6457     3.4641 
   H  10    2.1829     2.4059     3.8917     3.5889     0.6200     1.0812 
   H  11    1.4155     3.1513     3.1021     2.9561     0.6200     1.5968 
   H  12    2.4059     2.1829     4.0507     3.1102     1.0813     0.6200 
   H  13    3.1512     1.4155     4.8281     3.8982     1.5968     0.6200 
   H  14    1.0813     3.8917     2.4059     1.4332     1.5967     2.1828 
   H  15    1.5968     3.1021     3.1512     2.1944     1.0812     1.4155 
   H  16    3.8917     1.0813     5.6148     5.1245     2.1829     1.5967 
   H  17    3.1021     1.5968     4.8210     4.3997     1.4155     1.0812 
   H  18    4.8708     0.6200     6.6018     5.8809     3.1408     2.2901 
   H  19    4.4726     0.6200     6.1647     5.2100     2.8292     1.8397 
   H  20    1.8397     4.8399     2.2901     0.6201     2.7431     3.2069 
   H  21    2.2901     5.8809     1.8396     0.6200     3.6200     4.2100 
   H  22    1.8397     6.1648     0.6201     2.2901     3.5192     4.4726 
   H  23    2.2901     6.6018     0.6200     1.8396     4.0130     4.8707 

              C   7      C   8      C   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6457     0.0000 
   C   9    1.7320     4.3589     0.0000 
   H  10    1.5967     1.4155     3.1512     0.0000 
   H  11    1.0812     2.1829     2.4059     0.7971     0.0000 
   H  12    1.4156     1.5967     3.1022     1.4515     1.6889     0.0000 
   H  13    2.1829     1.0812     3.8917     1.6888     2.2064     0.7971 
   H  14    0.6200     3.1512     1.4156     2.2063     1.6888     1.7320 
   H  15    0.6200     2.4059     2.1829     1.6888     1.4515     0.9350 
   H  16    3.1512     0.6200     4.8281     1.7320     2.5292     2.2063 
   H  17    2.4059     0.6199     4.0506     0.9350     1.7321     1.6888 
   H  18    4.0131     1.4158     5.7415     2.8161     3.5956     2.7806 
   H  19    3.5192     1.4158     5.2330     2.7169     3.3947     2.1355 
   H  20    1.7733     4.2029     1.4158     3.3572     2.8258     2.6630 
   H  21    2.6200     5.1927     1.4158     4.2079     3.5650     3.6980 
   H  22    2.8292     5.2330     1.4158     3.8654     3.0690     4.2428 
   H  23    3.1407     5.7414     1.4158     4.4690     3.6870     4.5177 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.5291     0.0000 
   H  15    1.7320     0.7971     0.0000 
   H  16    1.6888     3.6917     2.9752     0.0000 
   H  17    1.4514     2.9752     2.3120     0.7971     0.0000 
   H  18    2.0285     4.4690     3.6870     1.2046     1.9203     0.0000 
   H  19    1.3414     3.8653     3.0690     1.6620     2.0354     1.0739 
   H  20    3.4289     1.1541     1.7992     4.7740     4.0920     5.4428 
   H  21    4.4781     2.0484     2.7952     5.7400     5.0188     6.4759 
   H  22    4.9904     2.7170     3.3947     5.5966     4.7998     6.6487 
   H  23    5.3074     2.8161     3.5956     6.1816     5.3920     7.1371 

              H  19      H  20      H  21      H  22      H  23
              -------------------------------------------------------
   H  19    0.0000 
   H  20    4.7100     0.0000 
   H  21    5.7745     1.0739     0.0000 
   H  22    6.3070     2.8060     2.4522     0.0000 
   H  23    6.6486     2.4522     1.7320     1.0739     0.0000 



ATOMIC CHARGES
   N   1   -0.1137925048
   N   2   -0.3299772608
   N   3   -0.2892547226
   N   4   -0.2892547226
   C   5   -0.0174983970
   C   6   -0.0376738071
   C   7    0.1047235653
   C   8   -0.0068033659
   C   9    0.3764683528
   H  10    0.0297209080
   H  11    0.0297209080
   H  12    0.0278425312
   H  13    0.0278425312
   H  14    0.0692812357
   H  15    0.0692812357
   H  16    0.0421807445
   H  17    0.0421807445
   H  18    0.1182132378
   H  19    0.1182132378
   H  20    0.2546463871
   H  21    0.2546463871
   H  22    0.2546463871
   H  23    0.2546463871


BOND ANGLES
   7    1    9   C3  Ng+   C+    120.001
   8    2   18   C3   N3   HC    119.998
   8    2   19   C3   N3   HC    120.000
  18    2   19   HC   N3   HC    120.002
   9    3   22   C+  Ng+   HC    120.002
   9    3   23   C+  Ng+   HC    120.001
  22    3   23   HC  Ng+   HC    119.997
   9    4   20   C+  Ng+   HC    120.002
   9    4   21   C+  Ng+   HC    120.001
  20    4   21   HC  Ng+   HC    119.997
   6    5    7   C3   C3   C3    120.001
   6    5   10   C3   C3   HC     79.995
   6    5   11   C3   C3   HC    160.002
   7    5   10   C3   C3   HC    160.004
   7    5   11   C3   C3   HC     79.997
  10    5   11   HC   C3   HC     80.007
   5    6    8   C3   C3   C3    120.001
   5    6   12   C3   C3   HC     80.004
   5    6   13   C3   C3   HC    160.002
   8    6   12   C3   C3   HC    159.996
   8    6   13   C3   C3   HC     79.997
  12    6   13   HC   C3   HC     79.999
   1    7    5  Ng+   C3   C3    120.001
   1    7   14  Ng+   C3   HC     80.004
   1    7   15  Ng+   C3   HC    160.002
   5    7   14   C3   C3   HC    159.996
   5    7   15   C3   C3   HC     79.997
  14    7   15   HC   C3   HC     79.999
   2    8    6   N3   C3   C3    119.998
   2    8   16   N3   C3   HC     79.998
   2    8   17   N3   C3   HC    160.007
   6    8   16   C3   C3   HC    160.004
   6    8   17   C3   C3   HC     79.995
  16    8   17   HC   C3   HC     80.009
   1    9    3  Ng+   C+  Ng+    120.001
   1    9    4  Ng+   C+  Ng+    120.001
   3    9    4  Ng+   C+  Ng+    119.999


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