
 CHEMBL3121479

 90 93  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2   2   1  12   1
M  END

>  <Chemical Name>
CHEMBL3121479

>  <PubChem CID>
60138192

>  <Formula>
C34H48N4O4+2

>  <Molecular Weight>
576.782000

>  <IUPAC Name>
4-(4,5-dihydro-1,2-oxazol-3-yloxy)but-2-ynyl-[8-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]octyl]-dimethylazanium

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C34H48N4O4/c1-37(2,24-11-12-26-41-31-20-27-42-35-31)22-9-7-5-6-8-10-23-38(3,4)25-15-21-36-33(39)29-18-13-16-28-17-14-19-30(32(28)29)34(36)40/h13-14,16-19H,5-10,15,20-27H2,1-4H3/q+2

>  <InChI Key>
CNGHSLBUOLWITH-UHFFFAOYSA-N

