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3-{[2-(hydroxymethyl)-2-phenylbutanoyl]oxy}-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane iodide

3-{[2-(hydroxymethyl)-2-phenylbutanoyl]oxy}-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane iodide ID: BBC/529
Supplier:Aronis

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SMILES:C12CC(CC(CC1)[N+]2(C)C)OC(=O)C(CC)(c1ccccc1)CO.[I-]	
FORMULA: C20H30INO3
MASS: 459.3616
EXACT MASS: 459.1270418
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7496     0.0000 
   C   3    1.2720     0.6270     0.0000 
   C   4    1.5864     1.2112     0.7317     0.0000 
   C   5    1.5674     1.5574     1.3355     0.7640     0.0000 
   C   6    1.2308     1.5935     1.6760     1.3835     0.7756     0.0000 
   C   7    0.6484     1.2848     1.6379     1.6724     1.3424     0.7338 
   O   8    2.0012     1.2598     0.8232     1.3053     2.0446     2.4879 
   C   9    2.2709     1.5557     1.4249     2.0630     2.7529     3.0609 
   C  10    1.9809     1.4362     1.6453     2.3745     2.9284     3.0274 
   O  11    3.0958     2.3776     2.1792     2.7332     3.4676     3.8469 
   C  12    1.3870     1.1422     1.6367     2.3261     2.6870     2.5778 
   C  13    2.7925     2.2511     2.3905     3.1013     3.7079     3.8442 
   C  14    2.3881     2.0425     2.3906     3.1207     3.5960     3.5632 
   C  15    3.2031     2.8021     3.0648     3.7935     4.3340     4.3583 
   C  16    4.0176     3.5867     3.7959     4.5143     5.0955     5.1589 
   C  17    4.4227     3.8853     3.9686     4.6475     5.3021     5.4788 
   C  18    4.1299     3.5036     3.4692     4.0967     4.7984     5.0738 
   C  19    3.3441     2.6969     2.6523     3.2886     3.9830     4.2592 
   O  20    2.4422     2.3469     2.8369     3.5347     3.8729     3.6727 
   C  21    1.7367     1.8104     2.3854     3.0212     3.2476     2.9607 
   N  22    0.9170     1.1249     1.1956     1.0156     0.6765     0.4878 
   C  23    1.3435     1.1424     0.8485     0.3675     0.4881     1.0179 
   C  24    0.9430     0.5142     0.4060     0.7129     1.0794     1.2928 
   I  25    5.4089     4.6607     4.2750     4.5697     5.3266     5.9022 

              C   7      O   8      C   9      C  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    2.4450     0.0000 
   C   9    2.8405     0.8238     0.0000 
   C  10    2.6199     1.4278     0.8250     0.0000 
   O  11    3.6617     1.4279     0.8250     1.4290     0.0000 
   C  12    2.0301     1.8250     1.5266     0.8286     2.2391     0.0000 
   C  13    3.4352     1.9694     1.1625     0.8198     1.2413     1.5244 
   C  14    3.0319     2.2501     1.5929     0.8223     1.9775     1.0017 
   C  15    3.8492     2.7505     1.9669     1.4194     2.0153     1.8209 
   C  16    4.6647     3.3787     2.5594     2.1673     2.3606     2.6386 
   C  17    5.0681     3.4036     2.5922     2.4576     2.1376     3.1010 
   C  18    4.7559     2.8054     2.0456     2.1631     1.4282     2.9324 
   C  19    3.9607     2.0091     1.2304     1.4149     0.7353     2.2262 
   O  20    3.0331     2.8921     2.3438     1.5229     2.7988     1.2091 
   C  21    2.2889     2.6515     2.3133     1.5302     2.9531     0.8280 
   N  22    0.6956     2.0139     2.5731     2.5610     3.3605     2.1688 
   C  23    1.3350     1.5689     2.2648     2.4606     2.9861     2.2847 
   C  24    1.2382     1.2280     1.7718     1.8515     2.5543     1.6541 
   I  25    5.8976     3.4552     3.2101     3.8754     2.4485     4.6872 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.8277     0.0000 
   C  15    0.8208     0.8234     0.0000 
   C  16    1.4189     1.6425     0.8190     0.0000 
   C  17    1.6377     2.1737     1.4201     0.8207     0.0000 
   C  18    1.4146     2.1725     1.6396     1.4228     0.8241     0.0000 
   C  19    0.8152     1.6430     1.4193     1.6401     1.4215     0.8176 
   O  20    1.6388     0.8248     1.3128     2.0248     2.7270     2.8955 
   C  21    1.9958     1.2145     1.9489     2.7292     3.3589     3.3826 
   N  22    3.3740     3.1342     3.9155     4.7078     5.0050     4.5884 
   C  23    3.2296     3.1550     3.8737     4.6249     4.8168     4.3104 
   C  24    2.6416     2.5234     3.2546     4.0188     4.2541     3.8004 
   I  25    3.5034     4.3230     4.0707     3.9802     3.2908     2.5575 

              C  19      O  20      C  21      N  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   O  20    2.4499     0.0000 
   C  21    2.7908     0.7842     0.0000 
   N  22    3.7731     3.3108     2.6397     0.0000 
   C  23    3.4949     3.4876     2.9114     0.6579     0.0000 
   C  24    2.9831     2.8605     2.3144     0.8062     0.6347     0.0000 
   I  25    2.7004     5.1418     5.3895     5.4470     4.9107     4.6809 

              I  25
              -----------
   I  25    0.0000 



ATOMIC CHARGES
   C   1    0.0624530934
   C   2    0.0987921456
   C   3    0.1802471310
   C   4    0.0987921456
   C   5    0.0624530934
   C   6    0.0610878188
   C   7    0.0610878188
   O   8   -0.4515748168
   C   9    0.3221786768
   C  10    0.1387369381
   O  11   -0.2496898590
   C  12    0.0172864791
   C  13   -0.0103014669
   C  14    0.1965833654
   C  15   -0.0036860061
   C  16   -0.0003090824
   C  17   -0.0000197445
   C  18   -0.0003090824
   C  19   -0.0036860061
   O  20   -0.2194756320
   C  21    0.0009825988
   N  22    0.2980189184
   C  23    0.1701757365
   C  24    0.1701757365
   I  25    0.0000000000


BOND ANGLES
   2    1    7   C3   C3   C3    133.445
   7    1   22   C3   C3  N3+     49.177
   2    1   22   C3   C3  N3+     84.268
   1    2    3   C3   C3   C3    134.857
   2    3    8   C3   C3   O3    120.013
   4    3    8   C3   C3   O3    114.045
   2    3    4   C3   C3   C3    125.942
   3    4    5   C3   C3   C3    126.459
   4    5    6   C3   C3   C3    127.960
   4    5   22   C3   C3  N3+     89.458
   6    5   22   C3   C3  N3+     38.502
   5    6    7   C3   C3   C3    125.574
   1    7    6   C3   C3   C3    125.762
   3    8    9   C3   O3   C2    119.801
   8    9   10   O3   C2   C3    119.997
   8    9   11   O3   C2   O2    119.998
  10    9   11   C3   C2   O2    120.005
  12   10   13   C3   C3  Car    135.256
  12   10   14   C3   C3   C3     74.715
   9   10   12   C2   C3   C3    134.798
  13   10   14  Car   C3   C3     60.541
   9   10   13   C2   C3  Car     89.946
   9   10   14   C2   C3   C3    150.487
  10   12   21   C3   C3   C3    134.945
  10   13   15   C3  Car  Car    119.807
  10   13   19   C3  Car  Car    119.847
  15   13   19  Car  Car  Car    120.345
  10   14   20   C3   C3   O3    135.210
  13   15   16  Car  Car  Car    119.832
  15   16   17  Car  Car  Car    120.004
  16   17   18  Car  Car  Car    119.785
  17   18   19  Car  Car  Car    119.963
  13   19   18  Car  Car  Car    120.070
   1   22    5   C3  N3+   C3    159.015
   1   22   23   C3  N3+   C3    116.127
   1   22   24   C3  N3+   C3     65.994
   5   22   23   C3  N3+   C3     42.888
   5   22   24   C3  N3+   C3     93.021
  23   22   24   C3  N3+   C3     50.133


TORSION ANGLES
  13   10   12   21      0.026
  14   10   12   21      0.026
   9   10   12   21    179.974
   3    4    5    6      0.026
   3    4    5   22      0.026
  12   10   13   15      0.026
  12   10   13   19    179.974
  14   10   13   15      0.026
  14   10   13   19    179.974
   9   10   13   15    179.974
   9   10   13   19      0.026
   4    5    6    7      0.026
  22    5    6    7      0.026
  12   10   14   20      0.026
  13   10   14   20    179.974
   9   10   14   20    179.974
   6    7    1    2      0.026
   6    7    1   22      0.026
  10   13   15   16    179.974
  19   13   15   16      0.026
   5    6    7    1      0.026
  13   15   16   17      0.026
  15   16   17   18      0.026
   2    3    8    9      0.026
   4    3    8    9    179.974
  16   17   18   19      0.026
   7    1    2    3      0.026
  22    1    2    3      0.026
  17   18   19   13      0.026
  18   19   13   10    179.974
  18   19   13   15      0.026
   3    8    9   10      0.026
   3    8    9   11    179.974
   8    9   10   12      0.026
   8    9   10   13    179.974
   8    9   10   14    179.974
  11    9   10   12    179.974
  11    9   10   13      0.026
  11    9   10   14      0.026
   7    1   22    5    179.974
   7    1   22   23    179.974
   7    1   22   24    179.974
   2    1   22    5      0.026
   2    1   22   23      0.026
   2    1   22   24      0.026
   1   22    5    4      0.026
   1   22    5    6    179.974
  23   22    5    4      0.026
  23   22    5    6    179.974
  24   22    5    4      0.026
  24   22    5    6    179.974
   1    2    3    8    179.974
   1    2    3    4      0.026
   8    3    4    5    179.974
   2    3    4    5      0.026


CHIRAL ATOMS
   2    3    4    5      0.026
   2    3    4    5      0.026
   2    3    4    5      0.026
   2    3    4    5      0.026