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(+) -Magnoflorine iodide

CAT: 0127-BUP00419-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP00419-01Size:5 mg
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CAS Number
4277-43-4
Synonyms
Magnoflorine iodide, Thalictrine iodide, Corytuberine Methiodide
Purity
=98%
Smiles
[I-].[H][C@@]12Cc3ccc(OC)c(O)c3-c3c(O)c(OC)cc(CC[N+]1(C)C)c23

Chemical Information

Magnoflorine Iodide
CAS Number4277-43-4
PubChem CID6451920
IUPAC Name(6aS)-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,11-diol iodide
Molecular FormulaC20H24INO4
Molecular Weight469.3
Topological Polar Surface Area58.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count26
Formal Charge0
Complexity498
SMILES
C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)O)OC)C.[I-]
InChI
InChI=1S/C20H23NO4.HI/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18;/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23);1H/t13-;/m0./s1
InChIKey
ODRHNGNRVVELAJ-ZOWNYOTGSA-N
Chemical Structure
2D Structure
2D structure of Magnoflorine Iodide
CAS: 4277-43-4
CID: 6451920
Formula: C20H24INO4
MW: 469.3
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight469.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass469.07501
Monoisotopic Mass469.07501
Topological Polar Surface Area58.9 Ų
Heavy Atom Count26
Formal Charge0
Complexity498
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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