
 CHEMBL158974

 99 99  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2   3   1  42  -1
M  END

>  <Chemical Name>
CHEMBL158974

>  <PubChem CID>
15123183

>  <Formula>
C33H57IN2O6

>  <Molecular Weight>
704.731000

>  <IUPAC Name>
[5-(16-methoxyhexadecoxy)oxolan-3-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate;iodide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC[N+]1=CC=CC=C1CN(C(=O)C)C(=O)OCC2CC(OC2)OCCCCCCCCCCCCCCCCOC.[I-]

>  <Isomeric SMILES>
CC[N+]1=CC=CC=C1CN(C(=O)C)C(=O)OCC2CC(OC2)OCCCCCCCCCCCCCCCCOC.[I-]

>  <InChI Std. ID>
InChI=1S/C33H57N2O6.HI/c1-4-34-22-18-17-21-31(34)26-35(29(2)36)33(37)41-28-30-25-32(40-27-30)39-24-20-16-14-12-10-8-6-5-7-9-11-13-15-19-23-38-3;/h17-18,21-22,30,32H,4-16,19-20,23-28H2,1-3H3;1H/q+1;/p-1

>  <InChI Key>
AFFJQKZZLXQHSD-UHFFFAOYSA-M

