
 CHEMBL39595

 97101  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2   3   1  47  -1
M  END

>  <Chemical Name>
CHEMBL39595

>  <PubChem CID>
44286037

>  <Formula>
C39H50Cl2IN3O2

>  <Molecular Weight>
790.652000

>  <IUPAC Name>
1-[3-(3,4-dichlorophenyl)-3-[2-(1'-ethylspiro[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[N+]1(CCC2(CC1)C3=CC=CC=C3CCN2)CCC4(CCCN(C4)C(=O)CC5=CC(=CC=C5)OC(C)C)C6=CC(=C(C=C6)Cl)Cl.[I-]

>  <Isomeric SMILES>
CC[N+]1(CCC2(CC1)C3=CC=CC=C3CCN2)CCC4(CCCN(C4)C(=O)CC5=CC(=CC=C5)OC(C)C)C6=CC(=C(C=C6)Cl)Cl.[I-]

>  <InChI Std. ID>
InChI=1S/C39H50Cl2N3O2.HI/c1-4-44(23-18-39(19-24-44)34-12-6-5-10-31(34)15-20-42-39)22-17-38(32-13-14-35(40)36(41)27-32)16-8-21-43(28-38)37(45)26-30-9-7-11-33(25-30)46-29(2)3;/h5-7,9-14,25,27,29,42H,4,8,15-24,26,28H2,1-3H3;1H/q+1;/p-1

>  <InChI Key>
BAAAOAHFZRZVRF-UHFFFAOYSA-M

