
 CHEMBL289727

 94 98  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  22   1  46  -1
M  END

>  <Chemical Name>
CHEMBL289727

>  <PubChem CID>
44286052

>  <Formula>
C38H48Cl2IN3O2

>  <Molecular Weight>
776.625000

>  <IUPAC Name>
1-[3-(3,4-dichlorophenyl)-3-[2-(1'-methylspiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidin-1-ium]-1'-yl)ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone;iodide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)OC1=CC=CC(=C1)CC(=O)N2CCCC(C2)(CC[N+]3(CCC4(CC3)C5=CC=CC=C5CCN4)C)C6=CC(=C(C=C6)Cl)Cl.[I-]

>  <Isomeric SMILES>
CC(C)OC1=CC=CC(=C1)CC(=O)N2CCCC(C2)(CC[N+]3(CCC4(CC3)C5=CC=CC=C5CCN4)C)C6=CC(=C(C=C6)Cl)Cl.[I-]

>  <InChI Std. ID>
InChI=1S/C38H48Cl2N3O2.HI/c1-28(2)45-32-10-6-8-29(24-32)25-36(44)42-20-7-15-37(27-42,31-12-13-34(39)35(40)26-31)16-21-43(3)22-17-38(18-23-43)33-11-5-4-9-30(33)14-19-41-38;/h4-6,8-13,24,26,28,41H,7,14-23,25,27H2,1-3H3;1H/q+1;/p-1

>  <InChI Key>
CYBBARRKWVKXAZ-UHFFFAOYSA-M

