
 CHEMBL125078

105106  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  29   1  44  -1
M  END

>  <Chemical Name>
CHEMBL125078

>  <PubChem CID>
14785880

>  <Formula>
C36H61NO5S2

>  <Molecular Weight>
652.006000

>  <IUPAC Name>
4-methylbenzenesulfonate;3-[7-[(4-tetradecyloxolan-2-yl)methoxy]heptyl]-1,3-thiazol-3-ium

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCCCCCCCCC1CC(OC1)COCCCCCCC[N+]2=CSC=C2.CC1=CC=C(C=C1)S(=O)(=O)[O-]

>  <Isomeric SMILES>
CCCCCCCCCCCCCCC1CC(OC1)COCCCCCCC[N+]2=CSC=C2.CC1=CC=C(C=C1)S(=O)(=O)[O-]

>  <InChI Std. ID>
InChI=1S/C29H54NO2S.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-13-16-19-28-24-29(32-25-28)26-31-22-18-15-12-14-17-20-30-21-23-33-27-30;1-6-2-4-7(5-3-6)11(8,9)10/h21,23,27-29H,2-20,22,24-26H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1

>  <InChI Key>
BZONEUFPEIYDEH-UHFFFAOYSA-M

