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Berberine chloride hydrate

CAT: 0926-FB167137-01Size: 0.1 KgDry Ice: NoHazardous: No
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CAT#:0926-FB167137-01Size:0.1 Kg
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CAS Number
141433-60-5
Synonyms
Natural Yellow 18 chloride hydrate
MDL Number
MFCD00011939
Smiles
COC1=C (C2=C[N+]3=C (C=C2C=C1) C4=CC5=C (C=C4CC3) OCO5) OC.O.[Cl-]
Molecular Formula
C20H18ClNO4• (H2O) x
Molecular Weight
371.81 g/mol
Controlled
No

Chemical Information

Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizinium, 5,6-dihydro-9,10-dimethoxy-, chloride, monohydrate
CAS Number141433-60-5
PubChem CID155074
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;hydrate
Molecular FormulaC20H20ClNO5
Molecular Weight389.8
Topological Polar Surface Area41.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count27
Formal Charge0
Complexity488
SMILES
COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.O.[Cl-]
InChI
InChI=1S/C20H18NO4.ClH.H2O/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;1H2/q+1;;/p-1
InChIKey
BPNJXFPOPCFZOC-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizinium, 5,6-dihydro-9,10-dimethoxy-, chloride, monohydrate
CAS: 141433-60-5
CID: 155074
Formula: C20H20ClNO5
MW: 389.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight389.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass389.1030004
Monoisotopic Mass389.1030004
Topological Polar Surface Area41.8 Ų
Heavy Atom Count27
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 Count3
Compound Is CanonicalizedYes

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