8KL

9-O-3'-quinolinium propylberberine

Created:	2017-07-26
Last modified:	2018-01-24

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1 entries where 8KL is found as a standalone ligand

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Chemical Details
Formal Charge	2
Atom Count	65
Chiral Atom Count	0
Bond Count	71
Aromatic Bond Count	28

2D diagram of 8KL

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Chemical Component Summary
Name	9-O-3'-quinolinium propylberberine
Formula	C₃₁ H₂₈ N₂ O₄
Molecular Weight	492.565
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OCCC[n+]6cccc7ccccc67
SMILES	OpenEye OEToolkits	2.0.6	COc1ccc2cc-3[n+](cc2c1OCCC[n+]4cccc5c4cccc5)CCc6c3cc7c(c6)OCO7
Canonical SMILES	CACTVS	3.385	COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OCCC[n+]6cccc7ccccc67
Canonical SMILES	OpenEye OEToolkits	2.0.6	COc1ccc2cc-3[n+](cc2c1OCCC[n+]4cccc5c4cccc5)CCc6c3cc7c(c6)OCO7
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

Related Resource References

Resource Name	Reference
PubChem	44583340
ChEMBL	CHEMBL1187414

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