
 CHEMBL338977

112113  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  32   1  47  -1
M  END

>  <Chemical Name>
CHEMBL338977

>  <PubChem CID>
14785888

>  <Formula>
C38H65NO6S2

>  <Molecular Weight>
696.059000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCCCCCCCCCCCCCOCC1CC(OC1)COCCCCCC[N+]2=CSC=C2.CC1=CC=C(C=C1)S(=O)(=O)[O-]

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCCOCC1CC(OC1)COCCCCCC[N+]2=CSC=C2.CC1=CC=C(C=C1)S(=O)(=O)[O-]

>  <InChI Std. ID>
InChI=1S/C31H58NO3S.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-22-33-26-30-25-31(35-27-30)28-34-23-19-16-14-17-20-32-21-24-36-29-32;1-6-2-4-7(5-3-6)11(8,9)10/h21,24,29-31H,2-20,22-23,25-28H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1

>  <InChI Key>
FHDAEYBXIKYDNG-UHFFFAOYSA-M

