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Diplacin 4,4'-[1,3-phenylenebis(oxy-2,1-ethanediyl)]bis[1-hydroxy-7-(hydroxymethyl)hexahydro-1H-pyrrolizinium] dichloride
Diplacin
4,4'-[1,3-phenylenebis(oxy-2,1-ethanediyl)]bis[1-hydroxy-7-(hydroxymethyl)hexahydro-1H-pyrrolizinium] dichloride ID: BBC/479
CAS:19918-85-5
Supplier:Aronis

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SMILES:[Cl-].[Cl-].OC1C2[N+](CCC2CO)(CC1)CCOc1cc(OCC[N+]23C(C(CC2)CO)C(O)CC3)ccc1	159876
FORMULA: C26H42Cl2N2O6
MASS: 549.5275
EXACT MASS: 548.2419924
INTERATOMIC DISTANCES

             Cl   1     Cl   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
  Cl   2    6.1420     0.0000 
   O   3    7.9112     5.3315     0.0000 
   O   4    3.2362     9.3487    10.2312     0.0000 
   O   5   10.2168     5.3639     3.5016    13.0007     0.0000 
   O   6    5.6557    10.9401    10.0178     3.5022    13.3025     0.0000 
   O   7    4.7308     1.6255     4.7645     7.8708     5.8522     9.3209 
   O   8    2.3071     5.0819     5.6561     4.7719     8.2313     5.8582 
   N   9    6.8938     2.7872     2.5818     9.7600     3.3317    10.4388 
   N  10    2.5182     7.6826     7.7272     2.5827    10.6699     3.3317 
   C  11    7.6084     3.7601     1.7763    10.3285     2.6766    10.7026 
   C  12    2.9813     8.5806     8.7052     1.7773    11.6698     2.6766 
   C  13    8.4866     3.9990     2.4021    11.2789     1.7320    11.7026 
   C  14    3.9402     9.2867     8.8800     2.3983    12.0071     1.7335 
   C  15    7.4333     2.3844     3.3839    10.4275     3.0608    11.3104 
   C  16    3.3746     7.9122     7.2700     3.3789    10.3938     3.0603 
   C  17    6.0069     2.9216     2.5788     8.8007     4.2224     9.4492 
   C  18    1.5247     7.0075     7.7026     2.5799    10.4211     4.2221 
   C  19    7.2638     4.3345     1.0000     9.7894     3.3902     9.9129 
   C  20    2.5337     8.5225     9.2353     0.9961    12.0270     3.3942 
   C  21    8.3903     3.2816     3.3010    11.3351     2.0885    12.0507 
   C  22    4.1371     8.9126     8.0367     3.3035    11.2548     2.0890 
   C  23    6.2701     3.9157     1.7763     8.8209     4.2509     9.0932 
   C  24    1.5404     7.5821     8.6643     1.7767    11.2941     4.2510 
   C  25    6.2618     1.8498     3.4831     9.2679     4.1217    10.2668 
   C  26    2.4071     6.8131     6.7556     3.4902     9.6700     4.1275 
   C  27    9.3879     4.9713     2.5170    12.0956     1.0000    12.3158 
   C  28    4.7491    10.2698     9.8091     2.5128    12.9793     1.0041 
   C  29    5.2686     2.0064     3.7687     8.2694     5.0325     9.3526 
   C  30    1.6941     5.9524     6.5623     3.7761     9.2246     5.0379 
   C  31    3.7319     2.4994     5.2699     6.8874     6.7518     8.4819 
   C  32    2.3235     4.2236     5.6936     5.2771     7.8956     6.7574 
   C  33    3.2941     3.3518     4.9342     6.2737     6.9284     7.5893 
   C  34    3.3985     2.8042     6.2664     6.6334     7.5835     8.6227 
   C  35    1.7382     4.4108     6.6268     4.9410     8.6175     6.9333 
   C  36    2.4692     3.8036     6.8804     5.7001     8.4762     7.9003 

              O   7      O   8      N   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    3.4641     0.0000 
   N   9    2.6393     4.9966     0.0000 
   N  10    6.0828     2.6458     7.5471     0.0000 
   C  11    3.5989     5.5635     1.0000     7.9966     0.0000 
   C  12    7.0000     3.6055     8.5412     1.0000     8.9966     0.0000 
   C  13    4.2140     6.5074     1.6180     8.9772     0.9999     9.9770 
   C  14    7.6787     4.2207     8.9939     1.6176     9.3567     0.9968 
   C  15    2.8411     5.7149     1.0000     8.3238     1.6181     9.3068 
   C  16    6.2878     2.8454     7.4168     0.9939     7.7493     1.6123 
   C  17    2.1899     4.0299     0.9941     6.5583     1.6118     7.5539 
   C  18    5.4514     2.1963     7.1918     0.9935     7.7486     1.6116 
   C  19    3.7987     5.0867     1.6117     7.3659     0.9941     8.3615 
   C  20    7.0041     3.8088     8.8048     1.6175     9.3524     1.0002 
   C  21    3.8396     6.5881     1.6180     9.1593     1.6180    10.1514 
   C  22    7.2880     3.8451     8.3517     1.6190     8.6354     1.6194 
   C  23    3.0659     4.0989     1.6094     6.4300     1.6094     7.4289 
   C  24    6.0945     3.0727     8.0237     1.6097     8.6323     1.6096 
   C  25    1.7320     4.5826     0.9932     7.2111     1.9932     8.1853 
   C  26    5.1962     1.7321     6.5549     1.0000     6.9966     2.0000 
   C  27    5.2070     7.3378     2.5876     9.7285     1.7820    10.7275 
   C  28    8.6666     5.2139     9.9886     2.5877    10.3367     1.7805 
   C  29    1.0000     3.6055     1.7262     6.2450     2.6393     7.2111 
   C  30    4.3590     1.0001     5.9966     1.7320     6.5533     2.6457 
   C  31    1.0001     2.6457     3.4582     5.1961     4.3527     6.0827 
   C  32    2.6458     1.0000     4.5781     3.4641     5.2864     4.3589 
   C  33    1.7321     1.7320     3.6009     4.3589     4.3535     5.2915 
   C  34    1.7321     2.9999     4.3527     5.2915     5.2851     6.0827 
   C  35    3.0000     1.7320     5.2864     3.6055     6.0772     4.3589 
   C  36    2.6458     2.6457     5.1903     4.5826     6.0766     5.2915 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14   10.3514     0.0000 
   C  15    1.6181     9.8173     0.0000 
   C  16    8.7460     1.6174     8.2664     0.0000 
   C  17    2.4907     7.9998     1.8972     6.4235     0.0000 
   C  18    8.7003     2.4889     7.8889     1.8911     6.2260     0.0000 
   C  19    1.8972     8.6437     2.4907     7.0269     1.6095     7.2217 
   C  20   10.3090     1.8986     9.4967     2.4908     7.8379     1.6130 
   C  21    1.0000    10.6119     1.0001     9.0339     2.6121     8.7780 
   C  22    9.6349     1.0057     9.2215     1.0008     7.3613     2.6124 
   C  23    2.6094     7.7581     2.6094     6.1472     0.9941     6.2473 
   C  24    9.5658     2.6064     8.6662     2.6036     7.0782     0.9951 
   C  25    2.4909     8.7325     1.1715     7.2098     1.1701     6.7409 
   C  26    7.9776     2.4979     7.3454     1.1730     5.5644     1.1733 
   C  27    1.0000    11.0403     2.5876     9.4247     3.3832     9.5164 
   C  28   11.3332     1.0001    10.8163     2.5874     8.9945     3.3819 
   C  29    3.3397     7.7868     2.1688     6.2923     1.1911     5.7489 
   C  30    7.5031     3.3452     6.7076     2.1697     5.0289     1.1974 
   C  31    5.0703     6.8073     3.7952     5.4907     2.8009     4.5086 
   C  32    6.1646     5.0760     5.1670     3.7984     3.6834     2.8073 
   C  33    5.2012     5.9488     4.1673     4.5625     2.7419     3.7776 
   C  34    5.9424     6.9042     4.5576     5.7525     3.7712     4.4716 
   C  35    6.8997     5.2052     5.7503     4.1680     4.4659     2.7475 
   C  36    6.8016     6.1681     5.4866     5.1676     4.5024     3.6886 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    8.7998     0.0000 
   C  21    2.6120    10.3903     0.0000 
   C  22    7.8705     2.6196     9.9650     0.0000 
   C  23    0.9940     7.8345     3.0686     7.0267     0.0000 
   C  24    8.1496     0.9934     9.5848     3.0701     7.1664     0.0000 
   C  25    2.4851     8.3444     2.1442     8.1820     2.1377     7.5028 
   C  26    6.3716     2.4964     8.1691     2.1493     5.4316     2.1427 
   C  27    2.4042    11.1151     1.7819    10.2746     3.2987    10.4091 
   C  28    9.6067     2.4046    11.6066     1.7865     8.7342     3.2961 
   C  29    2.7990     7.3494     3.1234     7.2765     2.1008     6.5033 
   C  30    6.0444     2.8091     7.5870     3.1283     5.0641     2.1074 
   C  31    4.3692     6.0367     4.7855     6.4897     3.4991     5.1129 
   C  32    4.9811     4.3780     6.1018     4.7908     3.9930     3.5059 
   C  33    4.1416     5.3649     5.1062     5.5632     3.1781     4.5046 
   C  34    5.3559     5.8724     5.5577     6.7294     4.4978     4.8981 
   C  35    5.8658     4.1485     6.7244     5.1107     4.8919     3.1846 
   C  36    6.0286     4.9869     6.4843     6.1062     5.1062     3.9989 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    6.2450     0.0000 
   C  27    3.4887     8.7298     0.0000 
   C  28    9.7327     3.4960    12.0075     0.0000 
   C  29    1.0000     5.2915     4.3136     8.7863     0.0000 
   C  30    5.5678     1.0000     8.3235     4.3195     4.5826     0.0000 
   C  31    2.6458     4.3589     6.0456     7.7835     1.7321     3.4641 
   C  32    4.0000     2.6458     7.0650     6.0516     3.0000     1.7321 
   C  33    3.0000     3.4641     6.1220     6.9388     2.0000     2.6458 
   C  34    3.4641     4.5826     6.9322     7.8418     2.6458     3.6055 
   C  35    4.5826     3.0000     7.8371     6.1264     3.6056     2.0000 
   C  36    4.3589     4.0000     7.7776     7.0689     3.4641     3.0000 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    1.7320     0.0000 
   C  33    1.0000     1.0000     0.0000 
   C  34    1.0000     2.0000     1.7320     0.0000 
   C  35    2.0000     1.0000     1.7320     1.7320     0.0000 
   C  36    1.7320     1.7320     2.0000     1.0000     1.0000     0.0000 




ATOMIC CHARGES
  Cl   1    0.0000000000
  Cl   2    0.0000000000
   O   3   -0.2167918032
   O   4   -0.2167918032
   O   5   -0.2201987793
   O   6   -0.2201987793
   O   7   -0.4689606940
   O   8   -0.4689606940
   N   9    0.2977271497
   N  10    0.2977271497
   C  11    0.0920162752
   C  12    0.0920162752
   C  13    0.0909500181
   C  14    0.0909500181
   C  15    0.1087309846
   C  16    0.1087309846
   C  17    0.1113258543
   C  18    0.1113258543
   C  19    0.2067614661
   C  20    0.2067614661
   C  21    0.0694303812
   C  22    0.0694303812
   C  23    0.0997806101
   C  24    0.0997806101
   C  25    0.1564481763
   C  26    0.1564481763
   C  27    0.1880121333
   C  28    0.1880121333
   C  29    0.2657784617
   C  30    0.2657784617
   C  31    0.1418939353
   C  32    0.1418939353
   C  33    0.0737515294
   C  34    0.0371077689
   C  35    0.0371077689
   C  36    0.0062245938


BOND ANGLES
  29    7   31   C3   O3  Car    119.998
  30    8   32   C3   O3  Car    120.001
  11    9   15   C3  N3+   C3    108.006
  11    9   17   C3  N3+   C3    107.855
  11    9   25   C3  N3+   C3    179.974
  15    9   17   C3  N3+   C3    144.139
  15    9   25   C3  N3+   C3     71.994
  17    9   25   C3  N3+   C3     72.145
  12   10   16   C3  N3+   C3    107.927
  12   10   18   C3  N3+   C3    107.888
  12   10   26   C3  N3+   C3    179.974
  16   10   18   C3  N3+   C3    144.186
  16   10   26   C3  N3+   C3     72.073
  18   10   26   C3  N3+   C3     72.112
   9   11   13  N3+   C3   C3    108.000
   9   11   19  N3+   C3   C3    107.850
  13   11   19   C3   C3   C3    144.150
  10   12   14  N3+   C3   C3    108.208
  10   12   20  N3+   C3   C3    107.928
  14   12   20   C3   C3   C3    143.864
  11   13   21   C3   C3   C3    108.001
  11   13   27   C3   C3   C3    126.006
  21   13   27   C3   C3   C3    125.993
  12   14   22   C3   C3   C3    107.933
  12   14   28   C3   C3   C3    126.158
  22   14   28   C3   C3   C3    125.909
   9   15   21  N3+   C3   C3    107.992
  10   16   22  N3+   C3   C3    108.511
   9   17   23  N3+   C3   C3    108.092
  10   18   24  N3+   C3   C3    108.089
   3   19   11   O3   C3   C3    125.951
   3   19   23   O3   C3   C3    125.947
  11   19   23   C3   C3   C3    108.101
   4   20   12   O3   C3   C3    125.820
   4   20   24   O3   C3   C3    126.504
  12   20   24   C3   C3   C3    107.676
  13   21   15   C3   C3   C3    108.001
  14   22   16   C3   C3   C3    107.421
  17   23   19   C3   C3   C3    108.101
  18   24   20   C3   C3   C3    108.419
   9   25   29  N3+   C3   C3    120.001
  10   26   30  N3+   C3   C3    119.999
   5   27   13   O3   C3   C3    120.005
   6   28   14   O3   C3   C3    119.744
   7   29   25   O3   C3   C3    120.001
   8   30   26   O3   C3   C3    120.001
   7   31   33   O3  Car  Car    120.001
   7   31   34   O3  Car  Car    119.998
  33   31   34  Car  Car  Car    120.001
   8   32   33   O3  Car  Car    119.999
   8   32   35   O3  Car  Car    120.001
  33   32   35  Car  Car  Car    120.001
  31   33   32  Car  Car  Car    119.999
  31   34   36  Car  Car  Car    120.001
  32   35   36  Car  Car  Car    120.001
  34   36   35  Car  Car  Car    119.999


TORSION ANGLES
  31    7   29   25    179.974
  29    7   31   33      0.026
  29    7   31   34    179.974
  32    8   30   26    179.974
  30    8   32   33    179.974
  30    8   32   35      0.026
  15    9   11   13      0.026
  15    9   11   19    179.974
  17    9   11   13    179.974
  17    9   11   19      0.026
  25    9   11   13    180.000
  25    9   11   19    180.000
  11    9   15   21      0.026
  17    9   15   21    179.974
  25    9   15   21    179.974
  11    9   17   23      0.026
  15    9   17   23    179.974
  25    9   17   23    179.974
  11    9   25   29    180.000
  15    9   25   29    179.974
  17    9   25   29      0.026
  16   10   12   14      0.026
  16   10   12   20    179.974
  18   10   12   14    179.974
  18   10   12   20      0.026
  26   10   12   14    179.974
  26   10   12   20      0.026
  12   10   16   22      0.026
  18   10   16   22    179.974
  26   10   16   22    179.974
  12   10   18   24      0.026
  16   10   18   24    179.974
  26   10   18   24    179.974
  12   10   26   30      0.026
  16   10   26   30    179.974
  18   10   26   30      0.026
   9   11   13   21      0.026
   9   11   13   27    179.974
  19   11   13   21    179.974
  19   11   13   27      0.026
   9   11   19    3    179.974
   9   11   19   23      0.026
  13   11   19    3      0.026
  13   11   19   23    179.974
  10   12   14   22      0.026
  10   12   14   28    179.974
  20   12   14   22    179.974
  20   12   14   28      0.026
  10   12   20    4    179.974
  10   12   20   24      0.026
  14   12   20    4      0.026
  14   12   20   24    179.974
  11   13   21   15      0.026
  27   13   21   15    179.974
  11   13   27    5    179.974
  21   13   27    5      0.026
  12   14   22   16      0.026
  28   14   22   16    179.974
  12   14   28    6    179.974
  22   14   28    6      0.026
   9   15   21   13      0.026
  10   16   22   14      0.026
   9   17   23   19      0.026
  10   18   24   20      0.026
   3   19   23   17    179.974
  11   19   23   17      0.026
   4   20   24   18    179.974
  12   20   24   18      0.026
   9   25   29    7    179.974
  10   26   30    8    179.974
   7   31   33   32    179.974
  34   31   33   32      0.026
   7   31   34   36    179.974
  33   31   34   36      0.026
   8   32   33   31    179.974
  35   32   33   31      0.026
   8   32   35   36    179.974
  33   32   35   36      0.026
  31   34   36   35      0.026
  32   35   36   34      0.026


CHIRAL ATOMS
  32   35   36   34      0.026
  32   35   36   34      0.026
  32   35   36   34      0.026
  32   35   36   34      0.026
  32   35   36   34      0.026
  32   35   36   34      0.026
  32   35   36   34      0.026
  32   35   36   34      0.026