
 CHEMBL157989

100101  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1  36   1
M  END

>  <Chemical Name>
CHEMBL157989

>  <PubChem CID>
44374445

>  <Formula>
C34H59N2O5+

>  <Molecular Weight>
575.855000

>  <IUPAC Name>
[(3S)-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>
CCCCCCCCCCCCCCCCCCOC1C[C@@H](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/t31-,33?/m0/s1

>  <InChI Key>
AEBQYQRMRZSJQU-MOJIJOCKSA-N

