
 CHEMBL154205

 81 81  0  0  0  0  0  0  0  0999 V2000
    2.4602   -1.7539    1.4934 C   0  0  0  0  0
    3.9481   -1.5070    1.2641 C   0  0  0  0  0
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   -1.4720   -1.0578    1.7277 I   0  0  0  0  0
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    3.9509    0.4826    2.1310 H   0  0  0  0  0
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    6.0503   -0.2522   -0.0148 H   0  0  0  0  0
    6.3321   -0.2260    1.7714 H   0  0  0  0  0
    5.7767    2.2102    1.8327 H   0  0  0  0  0
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    7.8529    1.4883   -0.3399 H   0  0  0  0  0
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    7.6204    3.9195    1.5539 H   0  0  0  0  0
    7.3222    3.9439   -0.2302 H   0  0  0  0  0
    9.6797    3.2095   -0.6390 H   0  0  0  0  0
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    9.4846    5.6072    1.3005 H   0  0  0  0  0
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   13.4575    6.5661   -1.0869 H   0  0  0  0  0
   13.6998    6.4618    0.7029 H   0  0  0  0  0
   13.2227    8.9069    0.9011 H   0  0  0  0  0
   13.0391    9.0292   -0.8838 H   0  0  0  0  0
   15.3774    8.2395   -1.2102 H   0  0  0  0  0
   15.6345    8.0965    0.5584 H   0  0  0  0  0
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   15.4001   14.1687    1.5024 H   0  0  0  0  0
   14.7137   10.8888    4.2237 H   0  0  0  0  0
   14.9873    9.3111    2.3871 H   0  0  0  0  0
   14.8632   15.3616    6.0625 H   0  0  0  0  0
   13.6645   16.3789    5.4256 H   0  0  0  0  0
   14.3035   18.3240    3.9334 H   0  0  0  0  0
   16.0244   19.9729    3.3785 H   0  0  0  0  0
   18.3933   19.5251    3.9319 H   0  0  0  0  0
   19.0188   17.4279    5.0373 H   0  0  0  0  0
   16.9687   15.3285    6.7558 H   0  0  0  0  0
   18.5592   15.4249    5.9625 H   0  0  0  0  0
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   13.0513   14.6171    0.9835 H   0  0  0  0  0
   11.6653   14.6684    2.1155 H   0  0  0  0  0
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M  CHG  2  31   1  36  -1
M  END

>  <Chemical Name>
CHEMBL154205

>  <PubChem CID>
9851822

>  <Formula>
C30H45IN2O3

>  <Molecular Weight>
608.605000

>  <IUPAC Name>
N-acetyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide;iodide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCCCCCCCCCOC1=CC=C(C=C1)C(=O)N(CC2=CC=CC=[N+]2C)C(=O)C.[I-]

>  <Isomeric SMILES>
CCCCCCCCCCCCCCOC1=CC=C(C=C1)C(=O)N(CC2=CC=CC=[N+]2C)C(=O)C.[I-]

>  <InChI Std. ID>
InChI=1S/C30H45N2O3.HI/c1-4-5-6-7-8-9-10-11-12-13-14-17-24-35-29-21-19-27(20-22-29)30(34)32(26(2)33)25-28-18-15-16-23-31(28)3;/h15-16,18-23H,4-14,17,24-25H2,1-3H3;1H/q+1;/p-1

>  <InChI Key>
LEXXOCXMBVMUNG-UHFFFAOYSA-M

