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Canadine-d3 Hydrochloride

CAT: 0572-TRC-C175177-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C175177-25MGSize:25 mg
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CAS Number
2714437-15-5
Synonyms
5,8,13,13a-Tetrahydro-9,10-dimethoxy-6H-benzo[g]-1,3-benzodioxolo[5,6-a]quinolizine-d3 Hydrochloride; 9-Deoxy-16,17-dihydroberberine-d3 Hydrochloride; 9,10-Dimethoxy-2,3-(methylenedioxy)berbine-d3 Hydrochloride; (±)-Canadine-d3 Hydrochloride; (±)-Tetrahydroberberine-d3 Hydrochloride; Tetrahydroberberine,-d3 Hydrochloride; NSC 36351-d3 Hydrochloride; NSC 94918-d3 Hydrochloride; Tetrahydroberberine-d3 Hydrochloride; Tetrahydroumbellatine-d3 Hydrochloride; Xanthopuccine-d3 Hydrochloride; dl-Canadine-d3 Hydrochloride; dl-Tetrahydroberberine-d3 Hydrochloride;
Hazard Statement
No Data Available
Smiles
[2H]C([2H])([2H])OC1=C(CN(CCC2=C3C=C4C(OCO4)=C2)C3C5)C5=CC=C1OC.Cl
Molecular Formula
C20H19D3ClNO4
Molecular Weight
342.4
InChI
InChI=1S/C20H21NO4.ClH/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;/h3-4,8-9,16H,5-7,10-11H2,1-2H3;1H/i2D3;
Additionnal Information
IUPAC name: 10-methoxy-9-(methoxy-d3)-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinoline hydrochloride

Chemical Information

Canadine-d3 Hydrochloride
CAS Number2714437-15-5
PubChem CID162641356
IUPAC Name17-methoxy-16-(trideuteriomethoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene;hydrochloride
Molecular FormulaC20H22ClNO4
Molecular Weight378.9
Topological Polar Surface Area40.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count26
Formal Charge0
Complexity488
SMILES
[2H]C([2H])([2H])OC1=C(C=CC2=C1CN3CCC4=CC5=C(C=C4C3C2)OCO5)OC.Cl
InChI
InChI=1S/C20H21NO4.ClH/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;/h3-4,8-9,16H,5-7,10-11H2,1-2H3;1H/i2D3;
InChIKey
LQVZRJHGNBMZAQ-MUTAZJQDSA-N
Chemical Structure
2D Structure
2D structure of Canadine-d3 Hydrochloride
CAS: 2714437-15-5
CID: 162641356
Formula: C20H22ClNO4
MW: 378.9
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight378.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass378.1425661
Monoisotopic Mass378.1425661
Topological Polar Surface Area40.2 Ų
Heavy Atom Count26
Formal Charge0
Complexity488
Isotope Atom Count3
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes