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(+) -Magnoflorine iodide

CAT: 0607-N2851-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-N2851-5Size:5 mg
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Description
An aporphine alkaloid isolated from Acorus calamus
CAS Number
4277-43-4
Product Name Alternative
(S) -1,11-dihydroxy-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de, g]quinolin-6-ium iodide
Purity
0.997
Solubility
≥50.8 mg/mL in DMSO; ≥2.33 mg/mL in EtOH with ultrasonic; insoluble in H2O
Smiles
COC1=CC=C (C[C@@]2 ([H]) C3=C4C (O) =C (OC) C=C3CC[N+]2 (C) C) C4=C1O.[I-]
Molecular Formula
C20H24INO4
Molecular Weight
469.32
Storage Conditions
Store at -20°C for 3 years.

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
Loading 3D structure...
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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