
 CHEMBL339676

104105  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  30   1  45  -1
M  END

>  <Chemical Name>
CHEMBL339676

>  <PubChem CID>
14785860

>  <Formula>
C36H59NO6S2

>  <Molecular Weight>
665.989000

>  <IUPAC Name>
4-methylbenzenesulfonate;(5-pentadecyloxolan-2-yl)methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCCCCCCCCCCCCC1CCC(O1)COC(=O)CCCCC[N+]2=CSC=C2.CC1=CC=C(C=C1)S(=O)(=O)[O-]

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCC1CCC(O1)COC(=O)CCCCC[N+]2=CSC=C2.CC1=CC=C(C=C1)S(=O)(=O)[O-]

>  <InChI Std. ID>
InChI=1S/C29H52NO3S.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-27-20-21-28(33-27)25-32-29(31)19-16-14-17-22-30-23-24-34-26-30;1-6-2-4-7(5-3-6)11(8,9)10/h23-24,26-28H,2-22,25H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1

>  <InChI Key>
AKIHETTWRHERIZ-UHFFFAOYSA-M

