
 CHEMBL288123

 92 97  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1  22   1
M  END

>  <Chemical Name>
CHEMBL288123

>  <PubChem CID>
9832207

>  <Formula>
C38H46Cl2N3O3+

>  <Molecular Weight>
663.704000

>  <IUPAC Name>
1'-[2-[3-(3,4-dichlorophenyl)-1-[2-(3-propan-2-yloxyphenyl)acetyl]piperidin-3-yl]ethyl]-1'-methylspiro[2,4-dihydroisoquinoline-1,4'-piperidin-1-ium]-3-one

>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)OC1=CC=CC(=C1)CC(=O)N2CCCC(C2)(CC[N+]3(CCC4(CC3)C5=CC=CC=C5CC(=O)N4)C)C6=CC(=C(C=C6)Cl)Cl

>  <Isomeric SMILES>
CC(C)OC1=CC=CC(=C1)CC(=O)N2CCCC(C2)(CC[N+]3(CCC4(CC3)C5=CC=CC=C5CC(=O)N4)C)C6=CC(=C(C=C6)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C38H45Cl2N3O3/c1-27(2)46-31-10-6-8-28(22-31)23-36(45)42-18-7-14-37(26-42,30-12-13-33(39)34(40)25-30)15-19-43(3)20-16-38(17-21-43)32-11-5-4-9-29(32)24-35(44)41-38/h4-6,8-13,22,25,27H,7,14-21,23-24,26H2,1-3H3/p+1

>  <InChI Key>
BPUBHHAJFVYDJL-UHFFFAOYSA-O

