
 CHEMBL290840

100101  0  0  0  0  0  0  0  0999 V2000
    0.6112    0.0110    0.3678 C   0  0  0  0  0
    2.1309    0.0332    0.4045 C   0  0  0  0  0
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   23.3873    8.7701   -2.0953 H   0  0  0  0  0
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   22.1836    8.6858   -5.6259 H   0  0  0  0  0
   19.9416    8.0630   -6.3801 H   0  0  0  0  0
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   20.4529   10.4716   -1.0550 H   0  0  0  0  0
   20.4929    9.6767    0.5351 H   0  0  0  0  0
   19.1233    9.4335   -0.5548 H   0  0  0  0  0
   25.0782   12.6108   -3.9020 H   0  0  0  0  0
   23.5580   12.9730   -4.8117 H   0  0  0  0  0
   24.9903   12.3535   -5.6408 H   0  0  0  0  0
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 41100  1  0  0  0
M  CHG  1  36   1
M  END

>  <Chemical Name>
CHEMBL290840

>  <PubChem CID>
132115

>  <Formula>
C34H59N2O5+

>  <Molecular Weight>
575.855000

>  <IUPAC Name>
(5-octadecoxyoxolan-3-yl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate

>  <XlogP>
9.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCCCCCCCCCCCCCCOC1CC(CO1)COC(=O)N(CC2=CC=CC=[N+]2CC)C(=O)C

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCCCCOC1CC(CO1)COC(=O)N(CC2=CC=CC=[N+]2CC)C(=O)C

>  <InChI Std. ID>
InChI=1S/C34H59N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-39-33-26-31(28-40-33)29-41-34(38)36(30(3)37)27-32-23-20-21-24-35(32)5-2/h20-21,23-24,31,33H,4-19,22,25-29H2,1-3H3/q+1

>  <InChI Key>
AEBQYQRMRZSJQU-UHFFFAOYSA-N

