
 CHEMBL593620

 39 38  0  0  0  0  0  0  0  0999 V2000
   -0.5151   -2.8151   -0.6622 C   0  0  0  0  0
    0.6747   -1.8463   -0.7005 C   0  0  0  0  0
    2.0561   -2.4810   -0.3189 C   0  0  0  0  0
    3.0728   -1.4864   -0.4145 O   0  0  0  0  0
    3.1039   -0.8316   -1.6731 C   0  0  0  0  0
    1.7117   -0.2560   -1.9966 C   0  0  0  0  0
    0.7488   -1.2882   -1.9983 O   0  0  0  0  0
    4.1428    0.3238   -1.6472 C   0  0  0  0  0
    5.5820   -0.0572   -1.4688 N   0  0  0  0  0
    5.8324   -0.7310   -0.1720 C   0  0  0  0  0
    6.0522   -0.9276   -2.5730 C   0  0  0  0  0
    6.3818    1.1931   -1.4942 C   0  0  0  0  0
    2.0419   -2.9368    1.1521 C   0  0  0  0  0
    2.4114   -3.7114   -1.1916 C   0  0  0  0  0
   -0.3959    0.2952    2.8663 I   0  0  0  0  0
   -1.4433   -2.2658   -0.9274 H   0  0  0  0  0
   -0.6596   -3.2412    0.3508 H   0  0  0  0  0
   -0.3884   -3.6374   -1.3956 H   0  0  0  0  0
    0.4292   -1.0430    0.0334 H   0  0  0  0  0
    3.3828   -1.5345   -2.4813 H   0  0  0  0  0
    1.4234    0.5477   -1.2796 H   0  0  0  0  0
    1.7290    0.2085   -3.0057 H   0  0  0  0  0
    3.8390    1.0324   -0.8419 H   0  0  0  0  0
    4.0405    0.8738   -2.6122 H   0  0  0  0  0
    5.4271   -0.1336    0.6749 H   0  0  0  0  0
    6.9229   -0.8740    0.0005 H   0  0  0  0  0
    5.3930   -1.7490   -0.1421 H   0  0  0  0  0
    5.8658   -0.4551   -3.5630 H   0  0  0  0  0
    5.5521   -1.9188   -2.5564 H   0  0  0  0  0
    7.1447   -1.1252   -2.4887 H   0  0  0  0  0
    6.2510    1.7368   -2.4570 H   0  0  0  0  0
    7.4691    0.9843   -1.3753 H   0  0  0  0  0
    6.0803    1.8797   -0.6708 H   0  0  0  0  0
    1.8060   -2.0814    1.8204 H   0  0  0  0  0
    3.0415   -3.3280    1.4411 H   0  0  0  0  0
    1.3023   -3.7439    1.3308 H   0  0  0  0  0
    2.3941   -3.4768   -2.2745 H   0  0  0  0  0
    1.6921   -4.5401   -1.0253 H   0  0  0  0  0
    3.4237   -4.0866   -0.9289 H   0  0  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  3 13  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5 20  1  0  0  0
  6  7  1  0  0  0
  6 21  1  0  0  0
  6 22  1  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  8 24  1  0  0  0
  9 12  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
 10 25  1  0  0  0
 10 26  1  0  0  0
 10 27  1  0  0  0
 11 28  1  0  0  0
 11 29  1  0  0  0
 11 30  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 12 33  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
M  CHG  2   9   1  15  -1
M  END

>  <Chemical Name>
CHEMBL593620

>  <PubChem CID>
46227484

>  <Formula>
C11H24INO2

>  <Molecular Weight>
329.222000

>  <IUPAC Name>
trimethyl-[[(2R,5S)-5,6,6-trimethyl-1,4-dioxan-2-yl]methyl]azanium;iodide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1C(OC(CO1)C[N+](C)(C)C)(C)C.[I-]

>  <Isomeric SMILES>
C[C@H]1C(O[C@@H](CO1)C[N+](C)(C)C)(C)C.[I-]

>  <InChI Std. ID>
InChI=1S/C11H24NO2.HI/c1-9-11(2,3)14-10(8-13-9)7-12(4,5)6;/h9-10H,7-8H2,1-6H3;1H/q+1;/p-1/t9-,10+;/m0./s1

>  <InChI Key>
ARKMSPVEHZPKKM-BAUSSPIASA-M

