
 CHEMBL127766

106107  0  0  0  0  0  0  0  0999 V2000
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    3.7823   -3.5171    1.3915 H   0  0  0  0  0
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M  CHG  2  30   1  45  -1
M  END

>  <Chemical Name>
CHEMBL127766

>  <PubChem CID>
14785897

>  <Formula>
C36H61NO6S2

>  <Molecular Weight>
668.005000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCCCCCCCCCCCOCC1CC(OC1)COCCCCCC[N+]2=CSC=C2.CC1=CC=C(C=C1)S(=O)(=O)[O-]

>  <Isomeric SMILES>
CCCCCCCCCCCCCCOCC1CC(OC1)COCCCCCC[N+]2=CSC=C2.CC1=CC=C(C=C1)S(=O)(=O)[O-]

>  <InChI Std. ID>
InChI=1S/C29H54NO3S.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-13-16-20-31-24-28-23-29(33-25-28)26-32-21-17-14-12-15-18-30-19-22-34-27-30;1-6-2-4-7(5-3-6)11(8,9)10/h19,22,27-29H,2-18,20-21,23-26H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1

>  <InChI Key>
AJHYUYCMLLJHPE-UHFFFAOYSA-M

