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Temechine hydrobromide 2,2,6,6-tetramethylquinuclidine hydrobromide
Temechine hydrobromide
2,2,6,6-tetramethylquinuclidine hydrobromide ID: BBC/530
CAS:30015-57-7
Supplier:Aronis

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SMILES:N12C(CC(CC1(C)C)CC2)(C)C.Br	160185
FORMULA: C11H22BrN
MASS: 248.2031
EXACT MASS: 247.0935617
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.0014     0.0000 
   C   3    2.0000     2.7989     0.0000 
   C   4    2.0575     1.4965     2.9099     0.0000 
   C   5    2.2360     2.7230     1.0011     2.3128     0.0000 
   C   6    2.3131     1.3932     3.6856     0.9999     3.2348     0.0000 
   C   7    2.1013     1.9825     4.0096     3.4609     4.3363     3.0438 
   C   8    1.9825     2.3348     3.5722     3.8066     4.1118     3.6321 
   C   9    2.4578     3.4078     1.0014     3.8101     1.9854     4.4892 
   C  10    2.9786     3.8007     1.0018     3.8113     1.5905     4.6451 
   C  11    2.4877     2.2790     2.5613     0.9999     1.7097     1.9825 
   C  12    3.0313     2.4876     3.5203     1.0018     2.7085     1.5870 
  Br  13    4.7513     5.7504     3.4902     6.3239     4.4043     6.9502 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0014     0.0000 
   C   9    4.1763     3.5196     0.0000 
   C  10    4.9197     4.3759     0.9997     0.0000 
   C  11    4.2522     4.4265     3.5513     3.2996     0.0000 
   C  12    4.4264     4.8075     4.4923     4.2963     1.0014     0.0000 
  Br  13    5.9510     5.0438     2.5204     2.9109     6.0506     7.0071 

             Br  13
              -----------
  Br  13    0.0000 



ATOMIC CHARGES
   N   1   -0.2776766347
   C   2    0.0039670609
   C   3    0.0453737364
   C   4    0.0453737364
   C   5    0.0147755474
   C   6    0.0147755474
   C   7    0.0174130366
   C   8    0.0719133236
   C   9    0.0160211615
   C  10    0.0160211615
   C  11    0.0160211615
   C  12    0.0160211615
  Br  13    0.0000000000


BOND ANGLES
   3    1    4   C3   N3   C3     91.629
   3    1    8   C3   N3   C3    127.527
   4    1    8   C3   N3   C3    140.845
   5    2    6   C3   C3   C3     98.402
   5    2    7   C3   C3   C3    133.698
   6    2    7   C3   C3   C3    127.900
   1    3    5   N3   C3   C3     89.964
   1    3    9   N3   C3   C3    105.024
   1    3   10   N3   C3   C3    164.898
   5    3    9   C3   C3   C3    165.012
   5    3   10   C3   C3   C3    105.138
   9    3   10   C3   C3   C3     59.874
   1    4    6   N3   C3   C3     91.633
   1    4   11   N3   C3   C3    103.429
   1    4   12   N3   C3   C3    163.469
   6    4   11   C3   C3   C3    164.938
   6    4   12   C3   C3   C3    104.898
  11    4   12   C3   C3   C3     60.040
   2    5    3   C3   C3   C3     83.865
   2    6    4   C3   C3   C3     75.422
   2    7    8   C3   C3   C3     97.496
   1    8    7   N3   C3   C3     82.504


TORSION ANGLES
   4    1    3    5      0.026
   4    1    3    9    179.974
   4    1    3   10    179.974
   8    1    3    5    179.974
   8    1    3    9      0.026
   8    1    3   10      0.026
   3    1    4    6    179.974
   3    1    4   11      0.026
   3    1    4   12      0.026
   8    1    4    6      0.026
   8    1    4   11    179.974
   8    1    4   12    179.974
   3    1    8    7    179.974
   4    1    8    7      0.026
   6    2    5    3    179.974
   7    2    5    3      0.026
   5    2    6    4      0.026
   7    2    6    4    179.974
   5    2    7    8      0.026
   6    2    7    8    179.974
   1    3    5    2      0.026
   9    3    5    2    179.974
  10    3    5    2    179.974
   1    4    6    2      0.026
  11    4    6    2    179.974
  12    4    6    2    179.974
   2    7    8    1      0.026


CHIRAL ATOMS
   2    7    8    1      0.026
   2    7    8    1      0.026