JF4

(3R,5S,6R,9aR)-6,9a-dimethyl-3-(prop-1-en-2-yl)octahydro-2H-quinolizinium

Created:	2013-05-24
Last modified:	2013-08-14

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1 entries where JF4 is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	41
Chiral Atom Count	3
Bond Count	42
Aromatic Bond Count	0

2D diagram of JF4

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Chemical Component Summary
Name	(3R,5S,6R,9aR)-6,9a-dimethyl-3-(prop-1-en-2-yl)octahydro-2H-quinolizinium
Systematic Name (OpenEye OEToolkits)	(3R,6R,9aR)-6,9a-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7,8,9-octahydro-1H-quinolizin-5-ium
Formula	C₁₄ H₂₆ N
Molecular Weight	208.363
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C=C(/C2CCC1(CCCC(C)[NH+]1C2)C)C
SMILES	CACTVS	3.370	C[CH]1CCC[C]2(C)CC[CH](C[NH+]12)C(C)=C
SMILES	OpenEye OEToolkits	1.7.6	CC1CCCC2([NH+]1CC(CC2)C(=C)C)C
Canonical SMILES	CACTVS	3.370	C[C@@H]1CCC[C@]2(C)CC[C@@H](C[NH+]12)C(C)=C
Canonical SMILES	OpenEye OEToolkits	1.7.6	C[C@@H]1CCC[C@]2([NH+]1C[C@H](CC2)C(=C)C)C
InChI	InChI	1.03	InChI=1S/C14H25N/c1-11(2)13-7-9-14(4)8-5-6-12(3)15(14)10-13/h12-13H,1,5-10H2,2-4H3/p+1/t12-,13+,14-/m1/s1
InChIKey	InChI	1.03	YWWMOEVECQBYFY-HZSPNIEDSA-O

Related Resource References

Resource Name	Reference
PubChem	137349593

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