
 CHEMBL3121478

 84 87  0  0  0  0  0  0  0  0999 V2000
    0.6418    0.8359    0.0879 C   0  0  0  0  0
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M  CHG  2   2   1  10   1
M  END

>  <Chemical Name>
CHEMBL3121478

>  <PubChem CID>
60138188

>  <Formula>
C32H44N4O4+2

>  <Molecular Weight>
548.728000

>  <IUPAC Name>
4-(4,5-dihydro-1,2-oxazol-3-yloxy)but-2-ynyl-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C[N+](C)(CCCCCC[N+](C)(C)CC#CCOC1=NOCC1)CCCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O

>  <Isomeric SMILES>
C[N+](C)(CCCCCC[N+](C)(C)CC#CCOC1=NOCC1)CCCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O

>  <InChI Std. ID>
InChI=1S/C32H44N4O4/c1-35(2,22-9-10-24-39-29-18-25-40-33-29)20-7-5-6-8-21-36(3,4)23-13-19-34-31(37)27-16-11-14-26-15-12-17-28(30(26)27)32(34)38/h11-12,14-17H,5-8,13,18-25H2,1-4H3/q+2

>  <InChI Key>
GSWVSAKQKYIQQY-UHFFFAOYSA-N

