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3-(2-Dimethylamino-ethyl)-1,3,8-tri
3-(2-Dimethylamino-ethyl)-1,3,8-tri
ID: BP-11848
Supplier:BroadPharm

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SMILES:C1CNCCC21NC(=O)N(C2=O)CCN(C)C	
FORMULA: C11H20N4O2
MASS: 240.3021
EXACT MASS: 240.1586259
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   N   3    1.0392     0.6000     0.0000 
   C   4    1.2000     1.0392     0.6000     0.0000 
   C   5    1.0392     1.2000     1.0392     0.6000     0.0000 
   C   6    0.6000     1.0392     1.2000     1.0392     0.6000     0.0000 
   N   7    1.1983     1.6060     1.6268     1.2532     0.6536     0.6000 
   C   8    1.4725     1.9990     2.1444     1.8365     1.2429     0.9708 
   N   9    1.2429     1.8365     2.1444     1.9990     1.4725     0.9708 
   C  10    0.6536     1.2532     1.6268     1.6060     1.1983     0.6000 
   O  11    2.0644     2.5689     2.6486     2.2569     1.6603     1.5299 
   O  12    0.8638     1.3745     1.8945     2.0360     1.7326     1.1413 
   C  13    1.7121     2.3108     2.6871     2.5872     2.0700     1.5505 
   C  14    1.8573     2.4203     2.8918     2.9084     2.4597     1.8830 
   N  15    2.4247     2.9659     3.4636     3.5042     3.0597     2.4823 
   C  16    2.7616     3.2471     3.7905     3.9082     3.5151     2.9210 
   C  17    2.8394     3.4121     3.8648     3.8275     3.3271     2.7885 

              N   7      C   8      N   9      C  10      O  11      O  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    0.6000     0.0000 
   N   9    0.9708     0.6000     0.0000 
   C  10    0.9708     0.9708     0.6000     0.0000 
   O  11    1.0232     0.6001     1.1087     1.5663     0.0000 
   O  12    1.5708     1.4983     0.9708     0.6000     2.0651     0.0000 
   C  13    1.5504     1.0673     0.5979     1.0673     1.3770     1.1401 
   C  14    2.0318     1.6251     1.0673     1.3032     1.9766     1.0673 
   N  15    2.6185     2.1744     1.6483     1.8982     2.4483     1.5921 
   C  16    3.1321     2.7311     2.1744     2.3219     3.0387     1.8982 
   C  17    2.8033     2.2769     1.8569     2.2471     2.4057     2.0629 

              C  13      C  14      N  15      C  16      C  17
              -------------------------------------------------------
   C  13    0.0000 
   C  14    0.6000     0.0000 
   N  15    1.1087     0.6001     0.0000 
   C  16    1.6788     1.1087     0.6000     0.0000 
   C  17    1.2597     0.9961     0.5979     0.9960     0.0000 



ATOMIC CHARGES
   C   1    0.0477676992
   C   2    0.0909084915
   N   3   -0.2179073606
   C   4    0.0909084915
   C   5    0.0477676992
   C   6    0.1515481631
   N   7   -0.1825946618
   C   8    0.3293961373
   N   9   -0.2101640894
   C  10    0.2504725425
   O  11   -0.2503401650
   O  12   -0.2726444832
   C  13    0.1198326571
   C  14    0.0944589454
   N  15   -0.2688358805
   C  16    0.0897129069
   C  17    0.0897129069


BOND ANGLES
   2    1    6   C3   C3   C3    120.001
   1    2    3   C3   C3   N3    120.001
   2    3    4   C3   N3   C3    119.999
   3    4    5   N3   C3   C3    120.001
   4    5    6   C3   C3   C3    120.001
   1    6    5   C3   C3   C3    119.999
   5    6    7   C3   C3  Nam     66.004
   5    6   10   C3   C3   C2    173.998
   1    6    7   C3   C3  Nam    173.998
   1    6   10   C3   C3   C2     66.004
   7    6   10  Nam   C3   C2    107.994
   6    7    8   C3  Nam   C2    108.003
   7    8    9  Nam   C2  Nam    108.000
   7    8   11  Nam   C2   O2    117.000
   9    8   11  Nam   C2   O2    135.000
   8    9   10   C2  Nam   C2    108.000
   8    9   13   C2  Nam   C3    125.998
  10    9   13   C2  Nam   C3    126.002
   6   10    9   C3   C2  Nam    108.003
   9   10   12  Nam   C2   O2    108.000
   6   10   12   C3   C2   O2    143.997
   9   13   14  Nam   C3   C3    125.998
  13   14   15   C3   C3   N3    135.000
  14   15   16   C3   N3   C3    135.000
  14   15   17   C3   N3   C3    112.501
  16   15   17   C3   N3   C3    112.499


TORSION ANGLES
   6    1    2    3      0.026
   1    2    3    4      0.026
   2    3    4    5      0.026
   3    4    5    6      0.026
   4    5    6    1      0.026
   4    5    6    7    179.974
   4    5    6   10    179.974
   5    6    1    2      0.026
   7    6    1    2    179.974
  10    6    1    2    179.974
   5    6    7    8    179.974
   1    6    7    8      0.026
  10    6    7    8      0.026
   6    7    8    9      0.026
   6    7    8   11    179.974
   7    8    9   10      0.026
   7    8    9   13    179.974
  11    8    9   10    179.974
  11    8    9   13      0.026
   8    9   10    6      0.026
   8    9   10   12    179.974
  13    9   10    6    179.974
  13    9   10   12      0.026
   9   10    6    5      0.026
   9   10    6    1    179.974
   9   10    6    7      0.026
  12   10    6    5    179.974
  12   10    6    1      0.026
  12   10    6    7    179.974
   8    9   13   14    179.974
  10    9   13   14      0.026
   9   13   14   15    179.974
  13   14   15   16    179.974
  13   14   15   17      0.026