
 CHEMBL12554

104105  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1  39   1
M  END

>  <Chemical Name>
CHEMBL12554

>  <PubChem CID>
9987603

>  <Formula>
C35H60N3O6+

>  <Molecular Weight>
618.880000

>  <IUPAC Name>
[(2R,4R)-4-(octadecylcarbamoyloxymethyl)oxetan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate

>  <XlogP>
9.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCCCCCCCCCCCCNC(=O)OCC1CC(O1)COC(=O)N(CC2=CC=CC=[N+]2CC)C(=O)C

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H]1C[C@@H](O1)COC(=O)N(CC2=CC=CC=[N+]2CC)C(=O)C

>  <InChI Std. ID>
InChI=1S/C35H59N3O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-36-34(40)42-28-32-26-33(44-32)29-43-35(41)38(30(3)39)27-31-23-20-22-25-37(31)5-2/h20,22-23,25,32-33H,4-19,21,24,26-29H2,1-3H3/p+1/t32-,33-/m1/s1

>  <InChI Key>
BSYWZJPBCTYXFK-CZNDPXEESA-O

