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8-isobutoxy-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole hydrochloride

8-isobutoxy-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole hydrochloride ID: BBC/392
Supplier:Aronis

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SMILES:n12c3c(c4c1ccc(c4)OCC(C)C)CCCC3NCC2.Cl	
FORMULA: C18H25ClN2O
MASS: 320.8569
EXACT MASS: 320.1655411
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.2905     0.0000 
   C   3    2.2458     1.2977     0.0000 
   C   4    2.3441     2.0953     1.3013     0.0000 
   C   5    1.2783     2.0783     2.3439     1.7059     0.0000 
   C   6    2.4019     3.3726     3.5502     2.6098     1.2992     0.0000 
   C   7    2.2368     1.2926     2.2392     3.3179     3.3000     4.5647 
   C   8    3.5411     3.3815     2.4183     1.2905     2.6108     3.0115 
   N   9    2.5863     2.2422     3.4255     4.3316     3.8462     4.9708 
   C  10    1.2845     2.2347     3.4213     3.6273     2.3374     3.0890 
   C  11    4.0077     4.2263     3.5122     2.2284     2.8126     2.6092 
   C  12    3.4253     2.2457     1.2904     2.3692     3.6336     4.8201 
   O  13    5.2794     5.3714     4.4805     3.2893     4.1105     3.8597 
   C  14    3.4997     4.2261     4.0246     2.8116     2.2404     1.2934 
   C  15    2.2480     2.5928     3.8905     4.4633     3.4860     4.3767 
  Cl  16    5.4766     4.8009     5.6368     6.8141     6.6951     7.8776 
   C  17    6.2067     6.4755     5.6906     4.4444     4.9620     4.3984 
   C  18    3.8832     2.5928     2.2457     3.5090     4.4526     5.7245 
   C  19    3.4287     2.2500     2.5903     3.8718     4.3228     5.6203 
   C  20    7.4417     7.6161     6.7254     5.5403     6.2167     5.6961 
   C  21    8.4296     8.7218     7.9057     6.6797     7.1705     6.4790 
   C  22    7.8478     7.8084     6.7623     5.7169     6.7053     6.4137 

              C   7      C   8      N   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    4.5763     0.0000 
   N   9    1.2959     5.6208     0.0000 
   C  10    2.5868     4.8021     2.2468     0.0000 
   C  11    5.4992     1.2912     6.3918     5.1498     0.0000 
   C  12    2.5895     3.1254     3.8854     4.4803     4.3773     0.0000 
   O  13    6.6071     2.0628     7.5842     6.4458     1.3048     5.1067 
   C  14    5.4976     2.6124     6.0824     4.3453     1.7089     5.1802 
   C  15    2.2425     5.7243     1.2905     1.3120     6.2555     4.6722 
  Cl  16    3.5144     8.0428     2.9334     5.1342     9.0119     5.4638 
   C  17    7.7434     3.2974     8.6384     7.2775     2.2506     6.3889 
   C  18    2.2369     4.4049     3.4173     4.6627     5.6293     1.3079 
   C  19    1.3023     4.9940     2.2468     3.8891     6.0973     2.2450 
   C  20    8.8582     4.3077     9.8162     8.5445     3.4400     7.2720 
   C  21    9.9867     5.4923    10.8831     9.4591     4.4975     8.5168 
   C  22    8.9793     4.4273    10.0481     9.0368     3.9045     7.0807 

              O  13      C  14      C  15     Cl  16      C  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   C  14    2.7817     0.0000 
   C  15    7.5254     5.6079     0.0000 
  Cl  16   10.0943     8.9325     3.9407     0.0000 
   C  17    1.3005     3.1402     8.4447    11.2526     0.0000 
   C  18    6.4090     6.2703     4.4793     4.3601     7.6857     0.0000 
   C  19    7.0552     6.4028     3.4291     3.2194     8.2792     1.2816 
   C  20    2.2520     4.4380     9.6874    12.3459     1.2985     8.5799 
   C  21    3.4327     5.1867    10.6563    13.4928     2.2469     9.8236 
   C  22    2.5998     5.2391    10.0848    12.3863     2.2550     8.3712 

              C  19      C  20      C  21      C  22
              --------------------------------------------
   C  19    0.0000 
   C  20    9.2886     0.0000 
   C  21   10.4863     1.2877     0.0000 
   C  22    9.2287     1.3089     2.2446     0.0000 



ATOMIC CHARGES
   N   1   -0.3281803535
   C   2    0.0489470075
   C   3   -0.0076953556
   C   4    0.0159528108
   C   5    0.0596034515
   C   6    0.0202810162
   C   7    0.1104023009
   C   8    0.0380535031
   N   9   -0.2115110567
   C  10    0.1245182712
   C  11    0.1386365125
   C  12    0.0276374416
   O  13   -0.4754638477
   C  14    0.0383783178
   C  15    0.1134828110
  Cl  16    0.0000000000
   C  17    0.2052789769
   C  18    0.0065469049
   C  19    0.0237168886
   C  20    0.0437556405
   C  21    0.0038293792
   C  22    0.0038293792


BOND ANGLES
   2    1    5  Car  Nar  Car    108.005
   2    1   10  Car  Nar   C3    120.418
   5    1   10  Car  Nar   C3    131.577
   1    2    3  Nar  Car  Car    120.381
   1    2    7  Nar  Car   C3    119.982
   3    2    7  Car  Car   C3    119.637
   2    3   12  Car  Car   C3    120.378
   2    3    4  Car  Car  Car    107.450
   4    3   12  Car  Car   C3    132.172
   5    4    8  Car  Car  Car    120.597
   3    4    5  Car  Car  Car    101.571
   3    4    8  Car  Car  Car    137.831
   1    5    4  Nar  Car  Car    102.593
   4    5    6  Car  Car  Car    119.955
   1    5    6  Nar  Car  Car    137.452
   5    6   14  Car  Car  Car    119.575
   2    7   19  Car   C3   C3    120.242
   2    7    9  Car   C3   N3    120.043
   9    7   19   N3   C3   C3    119.714
   4    8   11  Car  Car  Car    119.347
   7    9   15   C3   N3   C3    120.232
   1   10   15  Nar   C3   C3    119.942
  13   11   14   O3  Car  Car    134.304
   8   11   14  Car  Car  Car    120.459
   8   11   13  Car  Car   O3    105.237
   3   12   18  Car   C3   C3    119.599
  11   13   17  Car   O3   C3    119.501
   6   14   11  Car  Car  Car    120.066
   9   15   10   N3   C3   C3    119.382
  13   17   20   O3   C3   C3    120.098
  12   18   19   C3   C3   C3    120.214
   7   19   18   C3   C3   C3    119.929
  17   20   21   C3   C3   C3    120.638
  17   20   22   C3   C3   C3    119.727
  21   20   22   C3   C3   C3    119.636


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


CHIRAL ATOMS
  19   18   12    3      0.026