
 CHEMBL346722

124124  0  0  0  0  0  0  0  0999 V2000
    9.9573    3.7186   14.6170 C   0  0  0  0  0
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M  CHG  2  31   1  51  -1
M  END

>  <Chemical Name>
CHEMBL346722

>  <PubChem CID>
10395642

>  <Formula>
C44H73IN2O4

>  <Molecular Weight>
820.982000

>  <IUPAC Name>
N-acetyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]-3,4-di(tetradecoxy)benzamide;iodide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCCCCCCCCCCOC1=C(C=C(C=C1)C(=O)N(CC2=CC=CC=[N+]2C)C(=O)C)OCCCCCCCCCCCCCC.[I-]

>  <Isomeric SMILES>
CCCCCCCCCCCCCCOC1=C(C=C(C=C1)C(=O)N(CC2=CC=CC=[N+]2C)C(=O)C)OCCCCCCCCCCCCCC.[I-]

>  <InChI Std. ID>
InChI=1S/C44H73N2O4.HI/c1-5-7-9-11-13-15-17-19-21-23-25-29-35-49-42-33-32-40(44(48)46(39(3)47)38-41-31-27-28-34-45(41)4)37-43(42)50-36-30-26-24-22-20-18-16-14-12-10-8-6-2;/h27-28,31-34,37H,5-26,29-30,35-36,38H2,1-4H3;1H/q+1;/p-1

>  <InChI Key>
JOYILVUIZDCENA-UHFFFAOYSA-M

