
 CHEMBL31376

108113  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2   2   1  10   1
M  END

>  <Chemical Name>
CHEMBL31376

>  <PubChem CID>
10055492

>  <Formula>
C46H56N4O2+2

>  <Molecular Weight>
696.980000

>  <IUPAC Name>
3-[(1Z)-1-benzylidene-3-oxoisoindol-2-yl]propyl-[6-[3-[(1E)-1-benzylidene-3-oxoisoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium

>  <XlogP>
8.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=CC2=CC=CC=C2)C3=CC=CC=C3C1=O)CCCN4C(=CC5=CC=CC=C5)C6=CC=CC=C6C4=O

>  <Isomeric SMILES>
C[N+](C)(CCCCCC[N+](C)(C)CCCN1/C(=C\C2=CC=CC=C2)/C3=CC=CC=C3C1=O)CCCN4/C(=C/C5=CC=CC=C5)/C6=CC=CC=C6C4=O

>  <InChI Std. ID>
InChI=1S/C46H56N4O2/c1-49(2,33-19-29-47-43(35-37-21-9-7-10-22-37)39-25-13-15-27-41(39)45(47)51)31-17-5-6-18-32-50(3,4)34-20-30-48-44(36-38-23-11-8-12-24-38)40-26-14-16-28-42(40)46(48)52/h7-16,21-28,35-36H,5-6,17-20,29-34H2,1-4H3/q+2/b43-35-,44-36+

>  <InChI Key>
ICRGOSHVMLLJOQ-ZZIWQRSESA-N

