J94

(5S)-6,6-dimethyl-5-[(6R)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl]-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium

Created:	2013-01-15
Last modified:	2013-02-01

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3 entries where J94 is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	48
Chiral Atom Count	2
Bond Count	53
Aromatic Bond Count	12

2D diagram of J94

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Chemical Component Summary
Name	(5S)-6,6-dimethyl-5-[(6R)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl]-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium
Systematic Name (OpenEye OEToolkits)	(6R)-6-[(5S)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one
Formula	C₂₁ H₂₀ N O₆
Molecular Weight	382.387
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2OC(c3ccc1OCOc1c23)C5c4cc6OCOc6cc4CC[N+]5(C)C
SMILES	CACTVS	3.370	C[N+]1(C)CCc2cc3OCOc3cc2[CH]1[CH]4OC(=O)c5c6OCOc6ccc45
SMILES	OpenEye OEToolkits	1.7.6	C[N+]1(CCc2cc3c(cc2C1C4c5ccc6c(c5C(=O)O4)OCO6)OCO3)C
Canonical SMILES	CACTVS	3.370	C[N+]1(C)CCc2cc3OCOc3cc2[C@H]1[C@@H]4OC(=O)c5c6OCOc6ccc45
Canonical SMILES	OpenEye OEToolkits	1.7.6	C[N+]1(CCc2cc3c(cc2[C@H]1[C@H]4c5ccc6c(c5C(=O)O4)OCO6)OCO3)C
InChI	InChI	1.03	InChI=1S/C21H20NO6/c1-22(2)6-5-11-7-15-16(26-9-25-15)8-13(11)18(22)19-12-3-4-14-20(27-10-24-14)17(12)21(23)28-19/h3-4,7-8,18-19H,5-6,9-10H2,1-2H3/q+1/t18-,19+/m0/s1
InChIKey	InChI	1.03	WDIQXKYUSINZME-RBUKOAKNSA-N

Related Resource References

Resource Name	Reference
PubChem	104872
ChEMBL	CHEMBL515679

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