
 CHEMBL20522

 97 95  0  0  0  0  0  0  0  0999 V2000
    5.3726    8.1998   -2.2131 C   0  0  0  0  0
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    7.3868    2.0525    1.6569 H   0  0  0  0  0
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M  CHG  2  28   1  35  -1
M  END

>  <Chemical Name>
CHEMBL20522

>  <PubChem CID>
44273705

>  <Formula>
C29H62BrNO4

>  <Molecular Weight>
568.722000

>  <IUPAC Name>
5-[3-(12-hydroxyheptadecoxy)-2-methoxypropoxy]pentyl-trimethylazanium;bromide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCC(CCCCCCCCCCCOCC(COCCCCC[N+](C)(C)C)OC)O.[Br-]

>  <Isomeric SMILES>
CCCCCC(CCCCCCCCCCCOCC(COCCCCC[N+](C)(C)C)OC)O.[Br-]

>  <InChI Std. ID>
InChI=1S/C29H62NO4.BrH/c1-6-7-16-21-28(31)22-17-13-11-9-8-10-12-14-19-24-33-26-29(32-5)27-34-25-20-15-18-23-30(2,3)4;/h28-29,31H,6-27H2,1-5H3;1H/q+1;/p-1

>  <InChI Key>
BOOJORXLVSVTBR-UHFFFAOYSA-M

