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(-)-Bicuculline methiodide

CAT: 0607-B7081-50Size: 50 mgDry Ice: NoHazardous: No
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Description
GABAA receptor antagonist
CAS Number
40709-69-1
Product Name Alternative
(S)-6,6-dimethyl-5-((R)-8-oxo-6,8-dihydro-[1,3]dioxolo[4,5-e]isobenzofuran-6-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
Field of Research
Membrane Transporter Ion Channel GABA Receptor
Purity
0.98
Form
Yellow solid
Solubility
<10.19mg/ml in H2O; <25.46mg/ml in DMSO
Smiles
O=C1O[C@H](C(C=C2)=C1C3=C2OCO3)[C@H](C4=C5)[N+](C)(C)CCC4=CC6=C5OCO6.[I-]
Molecular Formula
C21H20INO6
Molecular Weight
509.3
Shipping Conditions
Room Temperature
Storage Conditions
Store at RT.

Chemical Information

1,3-Dioxolo(4,5-g)isoquinolinium, 5-((6R)-6,8-dihydro-8-oxofuro(3,4-e)-1,3-benzodioxol-6-yl)-5,6,7,8-tetrahydro-6,6-dimethyl-, iodide (1:1), (5S)-
CAS Number40709-69-1
PubChem CID104871
IUPAC Name(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 iodide
Molecular FormulaC21H20INO6
Molecular Weight509.3
Topological Polar Surface Area63.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Heavy Atom Count29
Formal Charge0
Complexity655
SMILES
C[N+]1(CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3)C.[I-]
InChI
InChI=1S/C21H20NO6.HI/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;1H/q+1;/p-1/t18-,19+;/m0./s1
InChIKey
HKJKCPKPSSVUHY-GRTNUQQKSA-M
Chemical Structure
2D Structure
2D structure of 1,3-Dioxolo(4,5-g)isoquinolinium, 5-((6R)-6,8-dihydro-8-oxofuro(3,4-e)-1,3-benzodioxol-6-yl)-5,6,7,8-tetrahydro-6,6-dimethyl-, iodide (1:1), (5S)-
CAS: 40709-69-1
CID: 104871
Formula: C21H20INO6
MW: 509.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight509.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Exact Mass509.03353
Monoisotopic Mass509.03353
Topological Polar Surface Area63.2 Ų
Heavy Atom Count29
Formal Charge0
Complexity655
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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