
 SMR000033717

 28 27  0  0  0  0  0  0  0  0999 V2000
    1.4465    1.9076    0.7114 C   0  0  0  0  0
    2.1828    0.6261    0.5910 N   0  0  0  0  0
    2.2746    0.0136    1.9384 C   0  0  0  0  0
    1.4231   -0.2712   -0.3116 C   0  0  0  0  0
    3.5363    0.9134    0.0292 C   0  0  0  0  0
    4.4046   -0.3223   -0.1493 C   0  0  0  0  0
    4.8761   -0.7264   -1.3420 C   0  0  0  0  0
    4.6526   -0.0944   -2.6457 C   0  0  0  0  0
    5.3651   -0.9179   -3.5534 O   0  0  0  0  0
    5.9666   -1.9679   -2.7945 C   0  0  0  0  0
    5.6326   -1.7949   -1.4781 O   0  0  0  0  0
   -0.3474   -1.9572   -3.5543 I   0  0  0  0  0
    1.3358    2.4033   -0.2794 H   0  0  0  0  0
    1.9788    2.6137    1.3880 H   0  0  0  0  0
    0.4242    1.7495    1.1234 H   0  0  0  0  0
    2.8673    0.6545    2.6288 H   0  0  0  0  0
    2.7456   -0.9913    1.9031 H   0  0  0  0  0
    1.2638   -0.1257    2.3838 H   0  0  0  0  0
    1.3322    0.1703   -1.3291 H   0  0  0  0  0
    0.3954   -0.4532    0.0759 H   0  0  0  0  0
    1.9192   -1.2615   -0.4111 H   0  0  0  0  0
    4.0897    1.6059    0.7025 H   0  0  0  0  0
    3.4229    1.4470   -0.9402 H   0  0  0  0  0
    4.6677   -0.9041    0.7278 H   0  0  0  0  0
    5.0717    0.9342   -2.6550 H   0  0  0  0  0
    3.5704   -0.0964   -2.8963 H   0  0  0  0  0
    5.5842   -2.9497   -3.1449 H   0  0  0  0  0
    7.0709   -1.9232   -2.9023 H   0  0  0  0  0
  1  2  1  0  0  0
  1 13  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 16  1  0  0  0
  3 17  1  0  0  0
  3 18  1  0  0  0
  4 19  1  0  0  0
  4 20  1  0  0  0
  4 21  1  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  5 23  1  0  0  0
  6  7  2  0  0  0
  6 24  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 25  1  0  0  0
  8 26  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 27  1  0  0  0
 10 28  1  0  0  0
M  CHG  2   2   1  12  -1
M  END

>  <Chemical Name>
SMR000033717

>  <PubChem CID>
5771435

>  <Formula>
C8H16INO2

>  <Molecular Weight>
285.125000

>  <IUPAC Name>
[(2Z)-2-(1,3-dioxolan-4-ylidene)ethyl]-trimethylazanium;iodide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C[N+](C)(C)CC=C1COCO1.[I-]

>  <Isomeric SMILES>
C[N+](C)(C)C/C=C\1/COCO1.[I-]

>  <InChI Std. ID>
InChI=1S/C8H16NO2.HI/c1-9(2,3)5-4-8-6-10-7-11-8;/h4H,5-7H2,1-3H3;1H/q+1;/p-1/b8-4-;

>  <InChI Key>
AJNCXPSSFAXWAG-ZYFYRQFPSA-M

