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[2-(Dicyclohexylphosphino)ethyl]trimethylammonium chloride
 [2-(Dicyclohexylphosphino)ethyl]trimethylammonium chloride
ID: BP-12213
CAS:181864-78-8
Supplier:BroadPharm

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SMILES:P(CC[N+](C)(C)C)(C1CCCCC1)C1CCCCC1.[Cl-]	
FORMULA: C17H35ClNP
MASS: 319.8933
EXACT MASS: 319.2195644
INTERATOMIC DISTANCES

              P   1      C   2      N   3     Cl   4      C   5      C   6
              ------------------------------------------------------------------
   P   1    0.0000 
   C   2    1.2500     0.0000 
   N   3    3.3074     2.1654     0.0000 
  Cl   4    2.9821     2.2025     1.2492     0.0000 
   C   5    1.2507     2.1654     3.7500     2.9997     0.0000 
   C   6    1.2508     2.1655     4.3309     4.1857     2.1667     0.0000 
   C   7    2.1654     1.2507     1.2500     0.9564     2.5000     3.3083 
   C   8    3.9000     2.9933     1.2500     0.9564     3.9528     5.0731 
   C   9    4.5071     3.3074     1.2500     2.3089     5.0000     5.4493 
   C  10    3.1294     1.8824     1.2500     2.3089     3.9528     3.8604 
   C  11    2.1667     2.5014     4.5087     4.7021     3.3096     1.2507 
   C  12    2.1654     3.3074     5.0000     4.2104     1.2500     2.5014 
   C  13    2.1625     2.4978     3.3061     2.2502     1.2471     3.3055 
   C  14    2.1655     3.3075     5.4493     5.1234     2.5014     1.2500 
   C  15    3.3055     4.3288     5.7276     4.7457     2.1634     3.7485 
   C  16    3.3054     3.7484     4.3288     3.1392     2.1625     4.3292 
   C  17    3.3083     4.3309     6.4964     6.2903     3.7521     2.1654 
   C  18    3.3096     3.7521     5.7306     5.9524     4.3333     2.1666 
   C  19    3.7484     4.5056     5.4476     4.3109     2.4978     4.5060 
   C  20    3.7521     4.5087     6.6165     6.6453     4.5100     2.5013 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7678     0.0000 
   C   9    2.5000     1.7678     0.0000 
   C  10    1.7678     2.5000     1.7678     0.0000 
   C  11    3.7521     5.4787     5.4501     3.7102     0.0000 
   C  12    3.7500     5.1539     6.2500     5.1539     3.7521     0.0000 
   C  13    2.1634     3.1297     4.5061     3.8975     4.3292     2.1634 
   C  14    4.3309     6.0559     6.6149     5.0833     2.1654     2.1667 
   C  15    4.5061     5.6276     6.9592     6.0882     4.9992     1.2471 
   C  16    3.3055     3.8594     5.4476     5.0703     5.4485     2.4978 
   C  17    5.4501     7.2035     7.6045     5.9700     2.5000     3.3096 
   C  18    5.0027     6.7258     6.6165     4.8548     1.2507     4.5100 
   C  19    4.3288     5.0826     6.6135     6.0535     5.7281     2.1625 
   C  20    5.7306     7.4949     7.6053     5.8742     2.1654     4.3333 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.7485     0.0000 
   C  15    2.5000     3.3055     0.0000 
   C  16    1.2507     4.5060     2.1654     0.0000 
   C  17    4.9992     1.2507     4.3292     5.7281     0.0000 
   C  18    5.4485     2.5013     5.7281     6.4958     2.1654     0.0000 
   C  19    2.1654     4.3292     1.2507     1.2500     5.4485     6.6150 
   C  20    5.7281     2.1666     5.4485     6.6150     1.2507     1.2500 

              C  19      C  20
              ----------------------
   C  19    0.0000 
   C  20    6.4958     0.0000 



ATOMIC CHARGES
   P   1   -0.0740432751
   C   2    0.0821400906
   N   3    0.3108629008
  Cl   4    0.0000000000
   C   5    0.0176967687
   C   6    0.0176967687
   C   7    0.1139661393
   C   8    0.1709652919
   C   9    0.1709652919
   C  10    0.1709652919
   C  11    0.0043243333
   C  12    0.0043243333
   C  13    0.0043243333
   C  14    0.0043243333
   C  15    0.0003601147
   C  16    0.0003601147
   C  17    0.0003601147
   C  18    0.0003601147
   C  19    0.0000234695
   C  20    0.0000234695


BOND ANGLES
   2    1    5   C3    P   C3    119.982
   2    1    6   C3    P   C3    119.980
   5    1    6   C3    P   C3    120.037
   1    2    7    P   C3   C3    119.982
   7    3    8   C3  N3+   C3     90.000
   7    3    9   C3  N3+   C3    179.974
   7    3   10   C3  N3+   C3     90.000
   8    3    9   C3  N3+   C3     90.000
   8    3   10   C3  N3+   C3    179.974
   9    3   10   C3  N3+   C3     90.000
   1    5   12    P   C3   C3    119.982
   1    5   13    P   C3   C3    119.941
  12    5   13   C3   C3   C3    120.077
   1    6   11    P   C3   C3    120.037
   1    6   14    P   C3   C3    119.980
  11    6   14   C3   C3   C3    119.982
   2    7    3   C3   C3  N3+    119.982
   6   11   18   C3   C3   C3    120.035
   5   12   15   C3   C3   C3    120.077
   5   13   16   C3   C3   C3    119.941
   6   14   17   C3   C3   C3    119.982
  12   15   19   C3   C3   C3    119.941
  13   16   19   C3   C3   C3    119.982
  14   17   20   C3   C3   C3    120.035
  11   18   20   C3   C3   C3    119.982
  15   19   16   C3   C3   C3    119.982
  17   20   18   C3   C3   C3    119.982


TORSION ANGLES
   7    2    1    5      0.026
   7    2    1    6    179.974
   8    3    7    2    179.974
   9    3    7    2    180.000
  10    3    7    2      0.026
  12    5    1    2    179.974
  12    5    1    6      0.026
  13    5    1    2      0.026
  13    5    1    6    179.974
  11    6    1    2      0.026
  11    6    1    5    179.974
  14    6    1    2    179.974
  14    6    1    5      0.026
   3    7    2    1    179.974
  18   11    6    1    179.974
  18   11    6   14      0.026
  15   12    5    1    179.974
  15   12    5   13      0.026
  16   13    5    1    179.974
  16   13    5   12      0.026
  17   14    6    1    179.974
  17   14    6   11      0.026
  19   15   12    5      0.026
  19   16   13    5      0.026
  20   17   14    6      0.026
  20   18   11    6      0.026
  15   19   16   13      0.026
  18   20   17   14      0.026
  16   19   15   12      0.026
  17   20   18   11      0.026