
 CHEMBL168613

 83 88  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  16   1  28   1
M  END

>  <Chemical Name>
CHEMBL168613

>  <PubChem CID>
10509354

>  <Formula>
C37H38N4O4+2

>  <Molecular Weight>
602.735000

>  <IUPAC Name>
2-[4-[4-[3-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyridin-1-ium-4-yl]propyl]pyridin-1-ium-1-yl]butyl]isoindole-1,3-dione

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C2C(=C1)C(=O)N(C2=O)CCCC[N+]3=CC=C(C=C3)CCCC4=CC=[N+](C=C4)CCCCN5C(=O)C6=CC=CC=C6C5=O

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C(=O)N(C2=O)CCCC[N+]3=CC=C(C=C3)CCCC4=CC=[N+](C=C4)CCCCN5C(=O)C6=CC=CC=C6C5=O

>  <InChI Std. ID>
InChI=1S/C37H38N4O4/c42-34-30-12-1-2-13-31(30)35(43)40(34)22-7-5-20-38-24-16-28(17-25-38)10-9-11-29-18-26-39(27-19-29)21-6-8-23-41-36(44)32-14-3-4-15-33(32)37(41)45/h1-4,12-19,24-27H,5-11,20-23H2/q+2

>  <InChI Key>
DQBFYPYEOZRLHH-UHFFFAOYSA-N

