
 CHEMBL9017

 92 93  0  0  0  0  0  0  0  0999 V2000
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M  CHG  4   2   1  10   1  49  -1  50  -1
M  END

>  <Chemical Name>
CHEMBL9017

>  <PubChem CID>
10974912

>  <Formula>
C34H42Br2F6N4O4

>  <Molecular Weight>
844.532000

>  <IUPAC Name>
3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-[6-[3-[1,3-dioxo-5-(trifluoromethyl)isoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium;dibromide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)C2=C(C1=O)C=C(C=C2)C(F)(F)F)CCCN3C(=O)C4=C(C3=O)C=C(C=C4)C(F)(F)F.[Br-].[Br-]

>  <Isomeric SMILES>
C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)C2=C(C1=O)C=C(C=C2)C(F)(F)F)CCCN3C(=O)C4=C(C3=O)C=C(C=C4)C(F)(F)F.[Br-].[Br-]

>  <InChI Std. ID>
InChI=1S/C34H42F6N4O4.2BrH/c1-43(2,19-9-15-41-29(45)25-13-11-23(33(35,36)37)21-27(25)31(41)47)17-7-5-6-8-18-44(3,4)20-10-16-42-30(46)26-14-12-24(34(38,39)40)22-28(26)32(42)48;;/h11-14,21-22H,5-10,15-20H2,1-4H3;2*1H/q+2;;/p-2

>  <InChI Key>
DYKQWXFMHIEISU-UHFFFAOYSA-L

