
 CHEMBL127009

115116  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  33   1  48  -1
M  END

>  <Chemical Name>
CHEMBL127009

>  <PubChem CID>
14785865

>  <Formula>
C39H67NO6S2

>  <Molecular Weight>
710.086000

>  <IUPAC Name>
4-methylbenzenesulfonate;3-[5-[[5-(octadecoxymethyl)oxolan-3-yl]methoxy]pentyl]-1,3-thiazol-3-ium

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCCCCCCCCCCCCCCCOCC1CC(CO1)COCCCCC[N+]2=CSC=C2.CC1=CC=C(C=C1)S(=O)(=O)[O-]

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCCCCOCC1CC(CO1)COCCCCC[N+]2=CSC=C2.CC1=CC=C(C=C1)S(=O)(=O)[O-]

>  <InChI Std. ID>
InChI=1S/C32H60NO3S.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-35-29-32-26-31(28-36-32)27-34-23-20-17-18-21-33-22-25-37-30-33;1-6-2-4-7(5-3-6)11(8,9)10/h22,25,30-32H,2-21,23-24,26-29H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1

>  <InChI Key>
GTNRZXDLKUWOHD-UHFFFAOYSA-M

