
 CHEMBL338345

105105  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  39   1  45  -1
M  END

>  <Chemical Name>
CHEMBL338345

>  <PubChem CID>
44350399

>  <Formula>
C35H60IN3O6

>  <Molecular Weight>
745.784000

>  <IUPAC Name>
(heptadecylamino) 2-[5-[[acetyl-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamoyl]oxymethyl]oxolan-3-yl]acetate;iodide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCCCCCCCCCCCCCCNOC(=O)CC1CC(OC1)COC(=O)N(CC2=CC=CC=[N+]2CC)C(=O)C.[I-]

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCCCNOC(=O)CC1CC(OC1)COC(=O)N(CC2=CC=CC=[N+]2CC)C(=O)C.[I-]

>  <InChI Std. ID>
InChI=1S/C35H60N3O6.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-36-44-34(40)26-31-25-33(42-28-31)29-43-35(41)38(30(3)39)27-32-22-19-21-24-37(32)5-2;/h19,21-22,24,31,33,36H,4-18,20,23,25-29H2,1-3H3;1H/q+1;/p-1

>  <InChI Key>
GBQRVUBESKSNSD-UHFFFAOYSA-M

