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Meclizine dihydrochloride
Meclizine dihydrochloride ID: B187361
CAS:1104-22-9
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:N1(C(c2ccc(cc2)Cl)c2ccccc2)CCN(Cc2cc(ccc2)C)CC1.Cl.Cl	
FORMULA: C25H29Cl3N2
MASS: 463.8702
EXACT MASS: 462.1396320
INTERATOMIC DISTANCES

              N   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    1.4801     0.0000 
   C   3    0.7432     2.2233     0.0000 
   C   4    1.2875     2.6745     0.7468     0.0000 
   C   5    0.7468     1.2822     1.2875     1.9693     0.0000 
   C   6    0.7375     1.2875     1.2822     1.4801     1.2885     0.0000 
   C   7    2.2233     0.7432     2.9666     3.3997     1.9619     1.9653 
   C   8    1.2843     2.6699     0.7375     1.2864     1.4838     1.9568 
   C   9    2.6745     1.2875     3.3997     3.9282     2.2233     2.5750 
   C  10    1.9735     3.4075     1.2958     0.7504     2.5833     2.2305 
   C  11    1.4859     2.5708     1.2900     0.7417     2.2326     1.2833 
   C  12    1.2822     0.7468     1.9619     2.2233     1.4875     0.7432 
   C  13    1.2833     0.7458     1.9596     2.5708     0.7354     1.4879 
   C  14    2.5625     1.4829     3.2246     3.8500     1.9507     2.6740 
   C  15    2.6797     3.8583     2.2326     1.4859     3.4089     2.5708 
   C  16    2.2363     3.2430     1.9759     1.2921     2.9831     1.9701 
   C  17    2.5750     3.9282     1.9693     1.2875     3.2426     2.6745 
  Cl  18    3.4129     4.5242     2.9831     2.2363     4.1483     3.2430 
  Cl  19    5.0154     4.2850     5.4931     6.2218     4.2757     5.3491 
  Cl  20    4.7386     3.7860     5.3056     6.0009     4.0319     4.9584 
   C  21    3.2234     2.2225     3.8417     4.5042     2.5542     3.3960 
   C  22    3.9200     2.5667     4.6274     5.1902     3.3918     3.8542 
   C  23    3.3916     1.9588     4.1229     4.6284     2.9567     3.2329 
   C  24    1.9673     3.3999     1.2864     1.4875     2.2305     2.5686 
   C  25    1.4833     2.5649     1.2807     1.9641     1.2827     2.2208 
   C  26    3.8500     2.6740     4.5063     5.1375     3.2246     3.9265 
   C  27    3.3920     2.6726     3.9142     4.6264     2.6620     3.7062 
   C  28    2.2250     3.2285     1.9581     2.5707     1.9595     2.9625 
   C  29    2.5707     3.9224     1.9595     2.2250     2.6758     3.2285 
   C  30    2.6770     3.8508     2.2250     2.6800     2.5686     3.3971 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.3968     0.0000 
   C   9    0.7468     3.7071     0.0000 
   C  10    4.1390     1.4910     4.6435     0.0000 
   C  11    3.2338     1.9634     3.8583     1.2921     0.0000 
   C  12    1.2875     2.5665     1.9693     2.9738     1.9604     0.0000 
   C  13    1.2915     2.2192     1.4879     3.2416     2.6780     1.2935 
   C  14    1.2931     3.3878     0.7500     4.5146     3.9232     2.2296 
   C  15    4.5153     2.6788     5.1458     1.2859     1.2875     3.2338 
   C  16    3.8625     2.5785     4.5242     1.4917     0.7504     2.5750 
   C  17    4.6355     2.2305     5.1984     0.7396     1.4859     3.3997 
  Cl  18    5.1500     3.4122     5.8082     1.9705     1.9735     3.8625 
  Cl  19    4.0800     5.3287     3.3801     6.7448     6.4926     5.0245 
  Cl  20    3.4560     5.2629     2.7199     6.5929     6.1740     4.5324 
   C  21    1.9687     3.9095     1.2890     5.1375     4.6274     2.9692 
   C  22    1.9612     4.8578     1.2792     5.8935     5.1375     3.2343 
   C  23    1.2834     4.4405     0.7334     5.3530     4.5101     2.5708 
   C  24    4.1328     0.7468     4.4539     1.2885     2.2292     3.2351 
   C  25    3.2317     0.7411     3.3972     2.2321     2.5707     2.6729 
   C  26    2.2296     4.6244     1.4829     5.7988     5.1926     3.4038 
   C  27    2.5753     3.8417     1.9659     5.1920     4.8603     3.4019 
   C  28    3.8529     1.2843     3.9224     2.6789     3.2340     3.3978 
   C  29    4.6324     1.2864     4.8645     1.9609     2.9667     3.8529 
   C  30    4.5110     1.4875     4.6295     2.5769     3.4043     3.9253 

              C  13      C  14      C  15      C  16      C  17     Cl  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.2792     0.0000 
   C  15    3.9305     5.1926     0.0000 
   C  16    3.4116     4.6395     0.7396     0.0000 
   C  17    3.8583     5.1375     0.7417     1.2859     0.0000 
  Cl  18    4.6465     5.8966     0.7504     1.2875     1.2921     0.0000 
  Cl  19    3.8612     2.8267     7.6828     7.2399     7.4553     8.4238 
  Cl  20    3.4963     2.3050     7.4155     6.9069     7.2720     8.1395 
   C  21    1.9539     0.7396     5.8844     5.3532     5.7880     6.5987 
   C  22    2.6729     1.4900     6.4250     5.7999     6.4672     7.0852 
   C  23    2.2213     1.2864     5.7944     5.1458     5.8870     6.4333 
   C  24    2.9660     4.1229     2.5743     2.6841     1.9673     3.2459 
   C  25    1.9551     2.9546     3.4031     3.2425     2.9717     4.1425 
   C  26    2.5667     1.2875     6.4691     5.8966     6.4250     7.1645 
   C  27    2.2183     1.2822     6.0692     5.6053     5.8836     6.8048 
   C  28    2.5614     3.3855     3.9284     3.8628     3.4031     4.6441 
   C  29    3.3945     4.4405     3.2340     3.4043     2.5707     3.8628 
   C  30    3.2259     4.1152     3.8628     3.9375     3.2425     4.5287 

             Cl  19     Cl  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
  Cl  19    0.0000 
  Cl  20    0.9000     0.0000 
   C  21    2.1119     1.5677     0.0000 
   C  22    2.7959     1.9466     1.2993     0.0000 
   C  23    3.3612     2.5725     1.4875     0.7370     0.0000 
   C  24    5.9264     5.9245     4.6204     5.5986     5.1872     0.0000 
   C  25    4.6443     4.6411     3.3824     4.4446     4.1191     1.2875 
   C  26    2.0852     1.2925     0.7504     0.7500     1.2843     5.3450 
   C  27    1.6430     1.4228     0.7375     1.9727     2.2250     4.5021 
   C  28    4.6290     4.7679     3.6900     4.8579     4.6205     1.4838 
   C  29    5.9147     6.0240     4.8491     5.9305     5.5918     0.7375 
   C  30    5.2983     5.4820     4.4296     5.5925     5.3367     1.2885 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    4.1214     0.0000 
   C  27    3.2200     1.2885     0.0000 
   C  28    0.7417     4.4405     3.3838     0.0000 
   C  29    1.4859     5.5937     4.6204     1.2875     0.0000 
   C  30    1.2859     5.1800     4.1112     0.7396     0.7504     0.0000 




ATOMIC CHARGES
   N   1   -0.2643813308
   N   2   -0.2665214711
   C   3    0.1030629478
   C   4   -0.0035766501
   C   5    0.0901329692
   C   6    0.0901329692
   C   7    0.0992051944
   C   8   -0.0036297114
   C   9   -0.0064531715
   C  10   -0.0017816075
   C  11   -0.0017816075
   C  12    0.0899368670
   C  13    0.0899368670
   C  14   -0.0071738997
   C  15    0.0576531201
   C  16    0.0111248652
   C  17    0.0111248652
  Cl  18   -0.0822447037
  Cl  19    0.0000000000
  Cl  20    0.0000000000
   C  21   -0.0221187386
   C  22   -0.0006011541
   C  23   -0.0029374032
   C  24   -0.0026471378
   C  25   -0.0026471378
   C  26   -0.0042748705
   C  27    0.0310169956
   C  28   -0.0002691978
   C  29   -0.0002691978
   C  30   -0.0000186698


BOND ANGLES
   3    1    5   C3   N3   C3    119.556
   3    1    6   C3   N3   C3    119.975
   5    1    6   C3   N3   C3    120.469
   7    2   12   C3   N3   C3    119.556
  12    2   13   C3   N3   C3    120.143
   7    2   13   C3   N3   C3    120.301
   1    3    4   N3   C3  Car    119.556
   1    3    8   N3   C3  Car    120.301
   4    3    8  Car   C3  Car    120.143
   3    4   10   C3  Car  Car    119.876
   3    4   11   C3  Car  Car    120.143
  10    4   11  Car  Car  Car    119.982
   1    5   13   N3   C3   C3    119.949
   1    6   12   N3   C3   C3    119.975
   2    7    9   N3   C3  Car    119.556
   3    8   24   C3  Car  Car    120.143
   3    8   25   C3  Car  Car    120.021
  24    8   25  Car  Car  Car    119.836
   7    9   14   C3  Car  Car    119.509
   7    9   23   C3  Car  Car    120.234
  14    9   23  Car  Car  Car    120.258
   4   10   17  Car  Car  Car    119.553
   4   11   16  Car  Car  Car    119.982
   2   12    6   N3   C3   C3    119.556
   2   13    5   N3   C3   C3    119.908
   9   14   21  Car  Car  Car    119.831
  16   15   18  Car  Car   Cl    119.553
  16   15   17  Car  Car  Car    120.466
  17   15   18  Car  Car   Cl    119.982
  11   16   15  Car  Car  Car    119.553
  10   17   15  Car  Car  Car    120.466
  14   21   27  Car  Car   C3    120.466
  14   21   26  Car  Car  Car    119.553
  26   21   27  Car  Car   C3    119.982
  23   22   26  Car  Car  Car    119.462
   9   23   22  Car  Car  Car    120.914
   8   24   29  Car  Car  Car    120.143
   8   25   28  Car  Car  Car    120.021
  21   26   22  Car  Car  Car    119.982
  25   28   30  Car  Car  Car    120.466
  24   29   30  Car  Car  Car    119.982
  28   30   29  Car  Car  Car    119.553


TORSION ANGLES
   7    2   12    6    179.974
  13    2   12    6      0.026
   4    3    1    5    179.974
   4    3    1    6      0.026
   8    3    1    5      0.026
   8    3    1    6    179.974
  10    4    3    1    179.974
  10    4    3    8      0.026
  11    4    3    1      0.026
  11    4    3    8    179.974
  13    5    1    3    179.974
  13    5    1    6      0.026
  12    6    1    3    179.974
  12    6    1    5      0.026
   9    7    2   12    179.974
   9    7    2   13      0.026
  24    8    3    1    179.974
  24    8    3    4      0.026
  25    8    3    1      0.026
  25    8    3    4    179.974
  14    9    7    2      0.026
  23    9    7    2    179.974
  17   10    4    3    179.974
  17   10    4   11      0.026
  16   11    4    3    179.974
  16   11    4   10      0.026
   2   12    6    1      0.026
   2   13    5    1      0.026
  21   14    9    7    179.974
  21   14    9   23      0.026
  18   15   16   11    179.974
  17   15   16   11      0.026
  15   16   11    4      0.026
  15   17   10    4      0.026
  27   21   14    9    179.974
  26   21   14    9      0.026
  26   22   23    9      0.026
  22   23    9    7    179.974
  22   23    9   14      0.026
  29   24    8    3    179.974
  29   24    8   25      0.026
  28   25    8    3    179.974
  28   25    8   24      0.026
  21   26   22   23      0.026
  30   28   25    8      0.026
  30   29   24    8      0.026
  29   30   28   25      0.026
   5   13    2   12      0.026
   5   13    2    7    179.974
  16   15   17   10      0.026
  18   15   17   10    179.974
  24   29   30   28      0.026
  14   21   26   22      0.026
  27   21   26   22    179.974


CHIRAL ATOMS
  27   21   26   22    179.974