
 CHEMBL125315

112113  0  0  0  0  0  0  0  0999 V2000
   14.0750    5.1491   15.0186 C   0  0  0  0  0
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M  CHG  2  31   1  47  -1
M  END

>  <Chemical Name>
CHEMBL125315

>  <PubChem CID>
23042918

>  <Formula>
C38H65NO6S2

>  <Molecular Weight>
696.059000

>  <IUPAC Name>
3-[6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexyl]-4-methyl-1,3-thiazol-3-ium;4-methylbenzenesulfonate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCCCCCCCCCCCCCCC1OCC(O1)COCCCCCC[N+]2=CSC=C2C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCCCC1OCC(O1)COCCCCCC[N+]2=CSC=C2C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

>  <InChI Std. ID>
InChI=1S/C31H58NO3S.C7H8O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-31-34-26-30(35-31)25-33-24-21-18-17-20-23-32-28-36-27-29(32)2;1-6-2-4-7(5-3-6)11(8,9)10/h27-28,30-31H,3-26H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1

>  <InChI Key>
FPVUQJWOEDBVKM-UHFFFAOYSA-M

