B2Q

(2S,3R,11bR)-3-butyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-amine

Created:	2009-12-02
Last modified:	2011-06-04

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1 entries where B2Q is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	3
Bond Count	55
Aromatic Bond Count	6

2D diagram of B2Q

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Chemical Component Summary
Name	(2S,3R,11bR)-3-butyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-amine
Systematic Name (OpenEye OEToolkits)	(2S,3R,5S,11bR)-3-butyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
Formula	C₁₉ H₃₀ N₂ O₂
Molecular Weight	318.454
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.352	CCCC[CH]1CN2CCc3cc(OC)c(OC)cc3[CH]2C[CH]1N
SMILES	OpenEye OEToolkits	1.7.0	CCCCC1CN2CCc3cc(c(cc3C2CC1N)OC)OC
Canonical SMILES	CACTVS	3.352	CCCC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1N
Canonical SMILES	OpenEye OEToolkits	1.7.0	CCCC[C@@H]1C[N@@]2CCc3cc(c(cc3[C@H]2C[C@@H]1N)OC)OC
InChI	InChI	1.03	InChI=1S/C19H30N2O2/c1-4-5-6-14-12-21-8-7-13-9-18(22-2)19(23-3)10-15(13)17(21)11-16(14)20/h9-10,14,16-17H,4-8,11-12,20H2,1-3H3/t14-,16+,17-/m1/s1
InChIKey	InChI	1.03	IYTDSNSLAQHLJL-HYVNUMGLSA-N

Related Resource References

Resource Name	Reference
PubChem	44543662

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