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Otilonium bromide
Otilonium bromide ID: B187357
CAS:26095-59-0
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:C(=O)(c1c(OCCCCCCC)cccc1)Nc1ccc(C(=O)OCC[N+](CC)(CC)C)cc1.[Br-]	
FORMULA: C28H41BrN2O4
MASS: 549.5401
EXACT MASS: 548.2249698
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8264     0.0000 
   N   3    0.8254     1.4334     0.0000 
   C   4    3.7739     4.5896     3.2968     0.0000 
   C   5    2.9710     3.7804     2.4756     0.8212     0.0000 
   N   6    6.5447     7.3338     5.9495     2.8583     3.5955     0.0000 
   O   7    0.8250     1.4271     1.4295     3.5858     2.8500     6.4346 
   C   8    1.4250     0.8250     1.6476     4.9443     4.1231     7.5623 
   O   9    4.1180     4.9443     3.7778     0.8250     1.4243     2.9715 
  Br  10    6.1463     6.8587     5.4257     3.0084     3.4803     1.6010 
   C  11    1.4250     2.1828     0.8233     2.4735     1.6523     5.1539 
   C  12    2.4735     3.2999     2.1861     1.4250     0.8233     4.2833 
   C  13    2.8542     3.5973     2.1811     1.4280     0.8292     3.7833 
   O  14    4.3654     5.1559     3.7831     0.8305     1.4333     2.1793 
   C  15    1.6466     2.4729     1.4316     2.1803     1.4292     5.0177 
   C  16    2.1819     2.8625     1.4292     2.1802     1.4316     4.5946 
   C  17    1.4252     0.8225     2.1818     5.1368     4.3541     7.9450 
   O  18    1.6417     1.4280     1.4213     4.5876     3.7787     7.0516 
   C  19    5.1499     5.9505     4.5940     1.4333     2.1843     1.4251 
   C  20    5.7718     6.5497     5.1519     2.1843     2.8583     0.8275 
   C  21    7.1989     7.9681     6.5585     3.6051     4.2958     0.8321 
   C  22    7.3398     8.1365     6.7637     3.6084     4.3759     0.8341 
   C  23    6.7505     7.5623     6.2306     2.9785     3.7819     0.8250 
   C  24    2.1727     1.4193     2.4683     5.7651     4.9439     8.3717 
   C  25    1.4280     1.6579     0.8208     3.7751     2.9733     6.2289 
   C  26    2.1802     2.4812     1.4243     3.5917     2.8580     5.7780 
   C  27    4.5824     5.1488     3.7699     2.9690     2.8538     3.6067 
   C  28    7.1500     7.8818     6.4518     3.7856     4.3720     1.4306 
   C  29    7.5690     8.3837     7.0606     3.7951     4.6048     1.4342 
   C  30    3.7713     4.3636     2.9658     2.4708     2.1807     3.7895 
   C  31    3.2932     3.7819     2.4678     2.9710     2.4750     4.6007 
   C  32    2.4699     2.9773     1.6445     2.8544     2.1835     4.9547 
   C  33    2.1723     1.4168     2.8501     5.9300     5.1368     8.7169 
   C  34    5.1387     5.7688     4.3531     2.8502     2.9673     2.8694 
   C  35    2.4704     1.6440     2.9722     6.2196     5.4047     8.9216 

              O   7      C   8      O   9     Br  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    2.1784     0.0000 
   O   9    3.7699     5.4028     0.0000 
  Br  10    6.2410     6.9171     3.5084     0.0000 
   C  11    1.6451     2.4708     2.9733     4.7237     0.0000 
   C  12    2.1769     3.7787     1.6445     4.2920     1.4337     0.0000 
   C  13    2.9682     3.7791     2.1821     3.2993     1.4292     1.4316 
   O  14    4.2833     5.4116     1.4321     2.1783     2.9790     2.1859 
   C  15    1.4208     2.9706     2.4714     4.8518     0.8292     0.8269 
   C  16    2.4720     2.9756     2.8559     3.9968     0.8269     1.6542 
   C  17    1.6399     1.4347     5.3915     7.5706     2.8501     3.7685 
   O  18    2.4667     0.8233     5.1450     6.2844     2.1762     3.5934 
   C  19    5.0125     6.2283     1.6538     1.9327     3.7831     2.8583 
   C  20    5.7083     6.7533     2.4750     1.2300     4.3669     3.5945 
   C  21    7.1458     8.1376     3.7856     1.5448     5.7865     5.0242 
   C  22    7.1942     8.3837     3.6056     2.2305     5.9615     5.0259 
   C  23    6.5405     7.8710     2.8583     2.4172     5.4135     4.3636 
   C  24    2.8463     0.8208     6.2161     7.6857     3.2916     4.5857 
   C  25    2.1807     1.4333     4.3599     5.5005     1.4243     2.8580 
   C  26    2.8538     2.1867     4.2823     4.8941     1.6458     2.9751 
   C  27    4.9361     5.0135     3.7753     2.2833     3.2911     3.5901 
   C  28    7.1918     7.9681     4.1262     1.0686     5.7250     5.1559 
   C  29    7.3357     8.7024     3.6084     2.9892     6.2421     5.1609 
   C  30    4.1128     4.2833     3.2958     2.7305     2.4678     2.8538 
   C  31    3.7715     3.5955     3.7769     3.5429     2.1770     2.9731 
   C  32    2.9673     2.8583     3.5923     4.1018     1.4243     2.4750 
   C  33    2.4611     1.6479     6.2064     8.2752     3.5831     4.5774 
   C  34    5.3933     5.7083     3.5890     1.4654     3.7699     3.7715 
   C  35    2.9680     1.4293     6.5883     8.3349     3.7750     4.9439 

              C  13      O  14      C  15      C  16      C  17      O  18
              ------------------------------------------------------------------
   C  13    0.0000 
   O  14    1.6538     0.0000 
   C  15    1.6523     2.8625     0.0000 
   C  16    0.8233     2.4771     1.4337     0.0000 
   C  17    4.2793     5.7682     2.9613     3.5934     0.0000 
   O  18    3.2978     4.9515     2.8529     2.4745     2.1842     0.0000 
   C  19    2.4771     0.8233     3.5982     3.3004     6.5384     5.7748 
   C  20    2.9761     1.4250     4.2875     3.7805     7.1827     6.2299 
   C  21    4.3775     2.8625     5.7250     5.1630     8.6138     7.5755 
   C  22    4.6063     2.9825     5.7853     5.4211     8.7300     7.8823 
   C  23    4.1299     2.4762     5.1529     4.9532     8.1133     7.4277 
   C  24    4.5890     6.2272     3.7705     3.7790     1.6500     1.4293 
   C  25    2.4714     4.1252     2.1821     1.6481     2.4804     0.8264 
   C  26    2.1797     3.7814     2.4750     1.4264     3.3036     1.4333 
   C  27    2.1742     2.4708     3.7747     2.4641     5.9398     4.2833 
   C  28    4.2958     2.9744     5.7824     5.0267     8.5750     7.3469 
   C  29    4.9640     3.3103     5.9603     5.7873     8.9216     8.2618 
   C  30    1.4222     2.1823     2.9703     1.6408     5.1438     3.5936 
   C  31    1.6458     2.8585     2.8559     1.4222     4.5899     2.8583 
   C  32    1.4264     2.9764     2.1821     0.8208     3.7782     2.1835 
   C  33    5.0064     6.5376     3.7632     4.2793     0.8212     2.4711 
   C  34    2.4641     2.1741     4.1165     2.9618     6.5348     5.0121 
   C  35    5.1490     6.7522     4.1169     4.3656     1.4342     2.1835 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    0.8212     0.0000 
   C  21    2.1861     1.4376     0.0000 
   C  22    2.1916     1.6616     0.8208     0.0000 
   C  23    1.6529     1.4352     1.4306     0.8341     0.0000 
   C  24    7.0452     7.5595     8.9348     9.1953     8.6896     0.0000 
   C  25    4.9485     5.4087     6.7637     7.0588     6.6013     2.1854 
   C  26    4.5928     4.9506     6.2421     6.6121     6.2325     2.8626 
   C  27    2.9731     2.8622     3.8017     4.3830     4.2973     5.7125 
   C  28    2.4724     1.6512     0.8250     1.6458     2.1823     8.7430 
   C  29    2.4870     2.1946     1.6458     0.8250     0.8341     9.5214 
   C  30    2.8585     2.9793     4.1444     4.6104     4.3748     5.0153 
   C  31    3.5967     3.7841     4.9677     5.4254     5.1599     4.2876 
   C  32    3.7814     4.1273     5.4250     5.7889     5.4155     3.5964 
   C  33    7.3192     7.9431     9.3679     9.5102     8.9084     1.4254 
   C  34    2.4708     2.1862     2.9970     3.6141     3.6071     6.4369 
   C  35    7.5581     8.1233     9.5242     9.7343     9.1836     0.8233 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    0.8233     0.0000 
   C  27    3.5863     2.8500     0.0000 
   C  28    6.5577     5.9615     3.3211     0.0000 
   C  29    7.4354     7.0611     5.0349     2.4708     0.0000 
   C  30    2.8500     2.1769     0.8233     3.7990     5.1686     0.0000 
   C  31    2.1769     1.4250     1.4250     4.6102     5.9644     0.8233 
   C  32    1.4250     0.8233     2.1769     5.1660     6.2426     1.4250 
   C  33    2.9741     3.7796     6.5356     9.2961     9.7211     5.7630 
   C  34    4.2750     3.5863     0.8233     2.4978     4.3036     1.4250 
   C  35    2.8626     3.6012     6.4396     9.3809    10.0090     5.7125 

              C  31      C  32      C  33      C  34      C  35
              -------------------------------------------------------
   C  31    0.0000 
   C  32    0.8233     0.0000 
   C  33    5.1448     4.3587     0.0000 
   C  34    2.1769     2.8500     7.1755     0.0000 
   C  35    5.0187     4.2876     0.8293     7.1375     0.0000 



ATOMIC CHARGES
   C   1    0.2719250674
   C   2    0.0892593640
   N   3   -0.1753603855
   C   4    0.3414057260
   C   5    0.0757337977
   N   6    0.3043924524
   O   7   -0.2678995561
   C   8    0.1429039005
   O   9   -0.2448913346
  Br  10    0.0000000000
   C  11    0.0736849246
   C  12    0.0077727289
   C  13    0.0077727289
   O  14   -0.4389174552
   C  15    0.0168162038
   C  16    0.0168162038
   C  17    0.0076280909
   O  18   -0.4753134994
   C  19    0.2691485293
   C  20    0.1569779061
   C  21    0.1090599353
   C  22    0.1090599353
   C  23    0.1705691707
   C  24    0.0370492737
   C  25    0.2054033487
   C  26    0.0473368504
   C  27    0.0000000063
   C  28    0.0671235739
   C  29    0.0671235739
   C  30    0.0000015559
   C  31    0.0001229919
   C  32    0.0038297635
   C  33    0.0003485657
   C  34    0.0000000000
   C  35    0.0031160616


BOND ANGLES
   2    1    3  Car   C2  Nam    120.397
   2    1    7  Car   C2   O2    119.574
   3    1    7  Nam   C2   O2    120.029
   1    2    8   C2  Car  Car    119.282
   1    2   17   C2  Car  Car    119.606
   8    2   17  Car  Car  Car    121.112
   1    3   11   C2  Nam  Car    119.611
   5    4    9  Car   C2   O2    119.815
   5    4   14  Car   C2   O3    120.403
   9    4   14   O2   C2   O3    119.782
   4    5   12   C2  Car  Car    120.116
   4    5   13   C2  Car  Car    119.815
  12    5   13  Car  Car  Car    120.069
  20    6   21   C3  N3+   C3    120.047
  20    6   22   C3  N3+   C3    179.072
  20    6   23   C3  N3+   C3    120.566
  21    6   22   C3  N3+   C3     59.025
  21    6   23   C3  N3+   C3    119.387
  22    6   23   C3  N3+   C3     60.362
   2    8   18  Car  Car   O3    120.069
   2    8   24  Car  Car  Car    119.166
  18    8   24   O3  Car  Car    120.765
   3   11   15  Nam  Car  Car    120.069
   3   11   16  Nam  Car  Car    120.009
  15   11   16  Car  Car  Car    119.923
   5   12   15  Car  Car  Car    120.009
   5   13   16  Car  Car  Car    120.069
   4   14   19   C2   O3   C3    120.150
  11   15   12  Car  Car  Car    119.923
  11   16   13  Car  Car  Car    120.009
   2   17   33  Car  Car  Car    119.073
   8   18   25  Car   O3   C3    120.649
  14   19   20   O3   C3   C3    120.116
   6   20   19  N3+   C3   C3    119.619
   6   21   28  N3+   C3   C3    119.387
   6   22   29  N3+   C3   C3    119.638
   8   24   35  Car  Car  Car    120.765
  18   25   26   O3   C3   C3    120.649
  25   26   32   C3   C3   C3    119.863
  30   27   34   C3   C3   C3    119.863
  27   30   31   C3   C3   C3    119.863
  30   31   32   C3   C3   C3    119.863
  26   32   31   C3   C3   C3    119.863
  17   33   35  Car  Car  Car    120.679
  24   35   33  Car  Car  Car    119.205


TORSION ANGLES
   8    2    1    3      0.026
   8    2    1    7    179.974
  17    2    1    3    179.974
  17    2    1    7      0.026
  11    3    1    2    179.974
  11    3    1    7      0.026
   9    4    5   12      0.026
   9    4    5   13    179.974
  14    4    5   12    179.974
  14    4    5   13      0.026
   4    5   12   15    179.974
  13    5   12   15      0.026
  21    6   20   19    179.974
  22    6   20   19    179.974
  23    6   20   19      0.026
  18    8    2    1      0.026
  18    8    2   17    179.974
  24    8    2    1    179.974
  24    8    2   17      0.026
  15   11    3    1      0.026
  16   11    3    1    179.974
   5   12   15   11      0.026
   5   13   16   11      0.026
  19   14    4    5    179.974
  19   14    4    9      0.026
  12   15   11    3    179.974
  12   15   11   16      0.026
  13   16   11    3    179.974
  13   16   11   15      0.026
  33   17    2    1    179.974
  33   17    2    8      0.026
  25   18    8    2      0.026
  25   18    8   24    179.974
  20   19   14    4    179.974
   6   20   19   14    179.974
  28   21    6   20      0.026
  28   21    6   22    179.974
  28   21    6   23    179.974
  29   22    6   20    179.974
  29   22    6   21    179.974
  29   22    6   23      0.026
  35   24    8    2      0.026
  35   24    8   18    179.974
  26   25   18    8    179.974
  32   26   25   18    179.974
  34   27   30   31    179.974
  27   30   31   32    179.974
  30   31   32   26    179.974
  31   32   26   25    179.974
  35   33   17    2      0.026
  24   35   33   17      0.026
  16   13    5    4    179.974
  16   13    5   12      0.026
  33   35   24    8      0.026