
 CHEMBL280751

 76 79  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2   3   1  35  -1
M  END

>  <Chemical Name>
CHEMBL280751

>  <PubChem CID>
9894713

>  <Formula>
C30H41IN2O2

>  <Molecular Weight>
588.574000

>  <IUPAC Name>
N-[1-(cyclooctylmethyl)-1-ethylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide;iodide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C30H40N2O2.HI/c1-2-32(22-23-12-6-4-3-5-7-13-23)20-18-24(19-21-32)31-30(33)29-25-14-8-10-16-27(25)34-28-17-11-9-15-26(28)29;/h8-11,14-17,23-24,29H,2-7,12-13,18-22H2,1H3;1H

>  <InChI Key>
BASQORRTLWJBMC-UHFFFAOYSA-N

