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(-) -Bicuculline methobromide

CAT: 0024-sc-200436Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-200436Size:50 mg
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CAS Number
73604-30-5

Chemical Information

(R-(R*,S*))-5-(6,8-Dihydro-8-oxofuro(3,4-e)-1,3-benzodioxol-6-yl)-5,6,7,8-tetrahydro-6,6-dimethyl-1,3-dioxolo(4,5-g)isoquinolinium bromide
CAS Number73604-30-5
PubChem CID171729
IUPAC Name6-(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 bromide
Molecular FormulaC21H20BrNO6
Molecular Weight462.3
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=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3)C.[Br-]
InChI
InChI=1S/C21H20NO6.BrH/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
InChIKey
BWXCECYGGMGBHD-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of (R-(R*,S*))-5-(6,8-Dihydro-8-oxofuro(3,4-e)-1,3-benzodioxol-6-yl)-5,6,7,8-tetrahydro-6,6-dimethyl-1,3-dioxolo(4,5-g)isoquinolinium bromide
CAS: 73604-30-5
CID: 171729
Formula: C21H20BrNO6
MW: 462.3
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight462.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Exact Mass461.04740
Monoisotopic Mass461.04740
Topological Polar Surface Area63.2 Ų
Heavy Atom Count29
Formal Charge0
Complexity655
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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