8KL

Summary

Name:	9-O-3'-quinolinium propylberberine
Formula:	C31 H28 N2 O4
Formal charge:	2
Formula weight:	492.565 Da
Component type:	NON-POLYMER
Ambiguous Chemistry Warning:	The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution.

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C31H28N2O4/c1-34-28-10-9-22-16-27-24-18-30-29(36-20-37-30)17-23(24)11-14-33(27)19-25(22)31(28)35-15-5-13-32-12-4-7-21-6-2-3-8-26(21)32/h2-4,6-10,12,16-19H,5,11,13-15,20H2,1H3/q+2
InChIKey	InChI	1.03	NCXCLFQYKFLSTH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OCCC[n+]6cccc7ccccc67
SMILES	CACTVS	3.385	COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OCCC[n+]6cccc7ccccc67
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1ccc2cc-3[n+](cc2c1OCCC[n+]4cccc5c4cccc5)CCc6c3cc7c(c6)OCO7
SMILES	OpenEye OEToolkits	2.0.6	COc1ccc2cc-3[n+](cc2c1OCCC[n+]4cccc5c4cccc5)CCc6c3cc7c(c6)OCO7