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Quiditene base 1-azabicyclo[2.2.2]oct-3-yl(di-2-thienyl)methanol
Quiditene base
1-azabicyclo[2.2.2]oct-3-yl(di-2-thienyl)methanol ID: BBC/464
CAS:57734-75-5
Supplier:Aronis

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SMILES:C(C1CN2CCC1CC2)(c1sccc1)(c1sccc1)O	
FORMULA: C16H19NOS2
MASS: 305.4582
EXACT MASS: 305.0908062
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      N   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.0471     0.0000 
   C   3    1.0584     2.1055     0.0000 
   C   4    1.0434     1.4797     1.4869     0.0000 
   N   5    3.4775     2.4479     4.5267     3.4765     0.0000 
   C   6    1.9376     1.0470     2.9436     2.5267     2.0753     0.0000 
   S   7    1.8735     2.8477     1.0463     1.6825     5.1188     3.8082 
   S   8    1.8652     1.6784     2.5273     1.0467     2.8335     2.5828 
   C   9    2.9694     2.0722     3.9530     2.6954     1.0551     2.1950 
   C  10    1.8792     2.8514     1.0514     2.5299     5.2945     3.4676 
   C  11    1.8746     2.5324     1.6802     1.0602     4.4442     3.5781 
   C  12    2.7237     3.7573     1.6967     2.7257     6.1119     4.6386 
   C  13    2.7038     2.7078     3.0878     1.6917     3.6125     3.6230 
   C  14    2.7226     3.7550     1.6966     3.0993     6.1986     4.4669 
   C  15    2.7105     3.0933     2.7104     1.6997     4.5062     4.1149 
   O  16    1.0600     1.4918     1.4939     2.1034     3.7897     1.8246 
   C  17    5.0067     3.9991     6.0395     4.8619     1.5764     3.6325 
   C  18    4.3118     3.7506     5.0413     3.5566     2.9405     4.2051 
   C  19    4.8575     3.8112     5.9155     4.9355     1.4647     3.1915 
   C  20    5.0308     4.3118     5.8607     4.4013     2.8578     4.5437 

              S   7      S   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   S   7    0.0000 
   S   8    2.6433     0.0000 
   C   9    4.3772     1.8857     0.0000 
   C  10    1.7003     3.5598     4.8480     0.0000 
   C  11    1.1551     1.7003     3.5662     2.6493     0.0000 
   C  12    1.0564     3.6997     5.4126     1.6956     2.1507     0.0000 
   C  13    2.8387     1.0415     2.5737     4.1360     1.6932     3.8423 
   C  14    1.7012     4.1419     5.6496     1.0477     2.8482     1.0456 
   C  15    2.1391     1.6965     3.5063     3.6921     1.0428     3.0292 
   O  16    2.5325     2.8527     3.5567     1.6824     2.8573     3.1002 
   C  17    6.5400     4.0421     2.1738     6.8504     5.7350     7.5650 
   C  18    5.0384     2.5145     2.1035     6.0731     3.9353     6.0764 
   C  19    6.5625     4.2861     2.4363     6.6068     5.9089     7.5379 
   C  20    5.9671     3.3588     2.3498     6.8631     4.8996     7.0173 

              C  13      C  14      C  15      O  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.5059     0.0000 
   C  15    1.0507     3.8382     0.0000 
   O  16    3.7503     2.7183     3.7550     0.0000 
   C  17    4.5753     7.7273     5.5830     5.3660     0.0000 
   C  18    2.2869     6.6290     3.3003     5.1849     3.0625     0.0000 
   C  19    5.0042     7.5568     5.9396     5.0095     1.0507     3.8742 
   C  20    3.2973     7.5001     4.3283     5.7971     2.4342     1.0471 

              C  19      C  20
              ----------------------
   C  19    0.0000 
   C  20    3.3999     0.0000 



ATOMIC CHARGES
   C   1    0.1760352705
   C   2    0.0529875737
   C   3    0.0389636596
   C   4    0.0389636596
   N   5   -0.2725753801
   C   6    0.0752034038
   S   7   -0.0880543120
   S   8   -0.0880543120
   C   9    0.0071637115
   C  10    0.0054031940
   C  11    0.0054031940
   C  12    0.0352088134
   C  13    0.0352088134
   C  14    0.0072410070
   C  15    0.0072410070
   O  16   -0.2155701445
   C  17    0.0175198994
   C  18    0.0175198994
   C  19    0.0720955212
   C  20    0.0720955212


BOND ANGLES
   2    1    3   C3   C3  Car    179.826
   2    1    4   C3   C3  Car     90.117
   2    1   16   C3   C3   O3     90.139
   3    1    4  Car   C3  Car     90.056
   3    1   16  Car   C3   O3     89.687
   4    1   16  Car   C3   O3    179.743
   1    2    6   C3   C3   C3    135.417
   1    2    9   C3   C3   C3    142.162
   6    2    9   C3   C3   C3     82.421
   1    3    7   C3  Car   S2    125.782
   1    3   10   C3  Car  Car    125.918
   7    3   10   S2  Car  Car    108.301
   1    4    8   C3  Car   S2    126.352
   1    4   11   C3  Car  Car    126.035
   8    4   11   S2  Car  Car    107.613
   6    5   20   C3   N3   C3    133.541
   6    5   19   C3   N3   C3    127.889
  19    5   20   C3   N3   C3     98.570
   2    6    5   C3   C3   N3     97.791
   3    7   12  Car   S2  Car    107.586
   4    8   13  Car   S2  Car    108.213
   2    9   17   C3   C3   C3    140.718
   2    9   18   C3   C3   C3    127.847
  17    9   18   C3   C3   C3     91.435
   3   10   14  Car  Car  Car    107.855
   4   11   15  Car  Car  Car    107.850
   7   12   14   S2  Car  Car    108.056
   8   13   15   S2  Car  Car    108.367
  10   14   12  Car  Car  Car    108.203
  11   15   13  Car  Car  Car    107.957
   9   17   19   C3   C3   C3     91.333
   9   18   20   C3   C3   C3     90.009
   5   19   17   N3   C3   C3     75.626
   5   20   18   N3   C3   C3     84.085


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


CHIRAL ATOMS
  17   19    5   20      0.026
  17   19    5   20      0.026
  17   19    5   20      0.026