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(-) -Bicuculline methochloride

CAT: 0024-sc-203528Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-203528Size:10 mg
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CAS Number
53552-05-9

Chemical Information

(-)-Bicuculline methochloride

(-)-bicuculline methochloride is an organic molecular entity.

CAS Number53552-05-9
PubChem CID56972147
IUPAC Name(6S)-6-[(5R)-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 chloride
Molecular FormulaC21H20ClNO6
Molecular Weight417.8
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.[Cl-]
InChI
InChI=1S/C21H20NO6.ClH/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+;/m1./s1
InChIKey
RLJKFAMYSYWMND-VOMIJIAVSA-M
Chemical Structure
2D Structure
2D structure of (-)-Bicuculline methochloride
CAS: 53552-05-9
CID: 56972147
Formula: C21H20ClNO6
MW: 417.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight417.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Exact Mass417.0979151
Monoisotopic Mass417.0979151
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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