
 CHEMBL33104

 77 80  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2   4   1  36  -1
M  END

>  <Chemical Name>
CHEMBL33104

>  <PubChem CID>
23283073

>  <Formula>
C31H41BrN2O2

>  <Molecular Weight>
553.585000

>  <IUPAC Name>
N-[1-(cyclooctylmethyl)-1-prop-2-enylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide;bromide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C=CC[N+]1(CCC(CC1)NC(=O)C2C3=CC=CC=C3OC4=CC=CC=C24)CC5CCCCCCC5.[Br-]

>  <Isomeric SMILES>
C=CC[N+]1(CCC(CC1)NC(=O)C2C3=CC=CC=C3OC4=CC=CC=C24)CC5CCCCCCC5.[Br-]

>  <InChI Std. ID>
InChI=1S/C31H40N2O2.BrH/c1-2-20-33(23-24-12-6-4-3-5-7-13-24)21-18-25(19-22-33)32-31(34)30-26-14-8-10-16-28(26)35-29-17-11-9-15-27(29)30;/h2,8-11,14-17,24-25,30H,1,3-7,12-13,18-23H2;1H

>  <InChI Key>
BYVKOBXBZRBGCT-UHFFFAOYSA-N

