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Berberine chloride dihydrate

CAT: 0926-FAA95660Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0926-FAA95660Size:500 mg
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CAS Number
5956-60-5
MDL Number
MFCD00011939
Smiles
COC1=C (C2=C[N+]3=C (C=C2C=C1) C4=CC5=C (C=C4CC3) OCO5) OC.O.O.[Cl-]
Molecular Formula
C20H22ClNO6
Molecular Weight
407.8 g/mol
Controlled
No

Chemical Information

Berberine Chloride Dihydrate
CAS Number5956-60-5
PubChem CID160800
IUPAC Name16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;chloride;dihydrate
Molecular FormulaC20H22ClNO6
Molecular Weight407.8
Topological Polar Surface Area42.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Heavy Atom Count28
Formal Charge0
Complexity488
SMILES
COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.O.O.[Cl-]
InChI
InChI=1S/C20H18NO4.ClH.2H2O/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;;;/h3-4,7-10H,5-6,11H2,1-2H3;1H;2*1H2/q+1;;;/p-1
InChIKey
NWMNHQUPWGJEKI-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Berberine Chloride Dihydrate
CAS: 5956-60-5
CID: 160800
Formula: C20H22ClNO6
MW: 407.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight407.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Exact Mass407.1135651
Monoisotopic Mass407.1135651
Topological Polar Surface Area42.8 Ų
Heavy Atom Count28
Formal Charge0
Complexity488
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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