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13-Amino-5,8,11-trioxa-2-azatridecanoic acid 1,1-dimethylethyl ester
13-Amino-5,8,11-trioxa-2-azatridecanoic acid 1,1-dimethylethyl ester ID: API-29033
CAS:101187-40-0
Supplier:APIchem

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SMILES:NCCOCCOCCOCCNC(=O)OC(C)(C)C	
FORMULA: C13H28N2O5
MASS: 292.3718
EXACT MASS: 292.1998220
INTERATOMIC DISTANCES

              N   1      C   2      C   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.0000     0.0000 
   C   3    1.7320     1.0000     0.0000 
   O   4    2.6458     1.7321     1.0001     0.0000 
   C   5    3.4641     2.6458     1.7321     1.0000     0.0000 
   C   6    4.3589     3.4641     2.6458     1.7320     1.0000     0.0000 
   O   7    5.1961     4.3589     3.4641     2.6457     1.7320     1.0000 
   C   8    6.0828     5.1962     4.3590     3.4641     2.6458     1.7321 
   C   9    6.9282     6.0828     5.1962     4.3589     3.4641     2.6458 
   O  10    7.8102     6.9282     6.0828     5.1961     4.3589     3.4641 
   C  11    8.6602     7.8102     6.9282     6.0827     5.1961     4.3589 
   C  12    9.5394     8.6603     7.8103     6.9282     6.0828     5.1962 
   O  13   11.7274    10.8056    10.0160     9.0855     8.3131     7.3712 
   C  14   13.0658    12.1540    11.3473    10.4290     9.6335     8.7069 
   C  15   14.3812    13.4788    12.6578    11.7506    10.9370    10.0238 
   C  16   14.4951    13.6383    12.7631    11.9075    11.0310    10.1773 
   C  17   13.5443    12.6670    11.8140    10.9349    10.0841     9.2030 
   O  18   12.5706    11.7153    10.8386     9.9850     9.1065     8.2556 
   C  19   11.6217    10.7425     9.8920     9.0105     8.1632     7.2785 
   N  20   10.6461     9.7929     8.9141     8.0635     7.1820     6.3358 

              O   7      C   8      C   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    1.0001     0.0000 
   C   9    1.7321     1.0000     0.0000 
   O  10    2.6458     1.7320     1.0000     0.0000 
   C  11    3.4641     2.6457     1.7320     1.0000     0.0000 
   C  12    4.3590     3.4641     2.6458     1.7321     1.0001     0.0000 
   O  13    6.6254     5.6676     4.9681     3.9886     3.3867     2.3867 
   C  14    7.9279     6.9896     6.2366     5.2821     4.5762     3.5980 
   C  15    9.2205     8.2991     7.5110     6.5783     5.8151     4.8655 
   C  16    9.2990     8.4477     7.5669     6.7195     5.8349     4.9939 
   C  17    8.3553     7.4709     6.6280     5.7390     4.9043     4.0070 
   O  18    7.3745     6.5276     5.6424     4.8025     3.9104     3.0851 
   C  19    6.4363     5.5465     4.7131     3.8146     3.0001     2.0828 
   N  20    5.4500     4.6111     3.7179     2.8954     1.9859     1.2263 

              O  13      C  14      C  15      C  16      C  17      O  18
              ------------------------------------------------------------------
   O  13    0.0000 
   C  14    1.3770     0.0000 
   C  15    2.7296     1.3528     0.0000 
   C  16    3.3333     2.1465     1.3528     0.0000 
   C  17    2.2222     1.1112     1.1111     1.1110     0.0000 
   O  18    1.9244     1.5713     2.2032     1.9245     1.1111     0.0000 
   C  19    1.1111     1.6733     2.8217     2.9397     1.9245     1.1110 
   N  20    1.9245     2.7818     3.9096     3.8490     2.9398     1.9245 

              C  19      N  20
              ----------------------
   C  19    0.0000 
   N  20    1.1111     0.0000 



ATOMIC CHARGES
   N   1   -0.1286298993
   C   2    0.1412631928
   C   3    0.1627122968
   O   4   -0.3495118308
   C   5    0.1741669065
   C   6    0.1742139818
   O   7   -0.3484292950
   C   8    0.1742141743
   C   9    0.1741805622
   O  10   -0.3492113887
   C  11    0.1657391697
   C  12    0.1506183423
   O  13   -0.2245660634
   C  14    0.0437421792
   C  15    0.0437421792
   C  16    0.0437421792
   C  17    0.1378771190
   O  18   -0.4407964978
   C  19    0.4209774772
   N  20   -0.1660447853


BOND ANGLES
   1    2    3   N3   C3   C3    119.999
   2    3    4   C3   C3   O3    120.001
   3    4    5   C3   O3   C3    120.001
   4    5    6   O3   C3   C3    119.999
   5    6    7   C3   C3   O3    119.999
   6    7    8   C3   O3   C3    120.001
   7    8    9   O3   C3   C3    120.001
   8    9   10   C3   C3   O3    119.999
   9   10   11   C3   O3   C3    119.999
  10   11   12   O3   C3   C3    120.001
  11   12   20   C3   C3  Nam    125.945
  14   17   15   C3   C3   C3     74.997
  14   17   16   C3   C3   C3    150.000
  14   17   18   C3   C3   O3     89.996
  15   17   16   C3   C3   C3     75.002
  15   17   18   C3   C3   O3    164.993
  16   17   18   C3   C3   O3    120.005
  17   18   19   C3   O3   C2    120.005
  13   19   18   O2   C2   O3    119.999
  13   19   20   O2   C2  Nam    119.996
  18   19   20   O3   C2  Nam    120.005
  12   20   19   C3  Nam   C2    125.947


TORSION ANGLES
   4    3    2    1    179.974
   5    4    3    2    179.974
   6    5    4    3    179.974
   7    6    5    4    179.974
   8    7    6    5    179.974
   9    8    7    6    179.974
  10    9    8    7    179.974
  11   10    9    8    179.974
  12   11   10    9    179.974
  20   12   11   10    179.974
  19   20   12   11    179.974
  19   18   17   14      0.026
  19   18   17   15      0.026
  19   18   17   16    179.974
  13   19   18   17      0.026
  20   19   18   17    179.974
  12   20   19   13      0.026
  12   20   19   18    179.974


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