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Cyclanoline iodide

CAT: 0926-FC65703-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-FC65703-02Size:100 mg
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CAS Number
17472-51-4
MDL Number
MFCD31726201
Smiles
[I-].COc1ccc2C[C@H]3c4cc (O) c (OC) cc4CC[N@@+]3 (C) Cc2c1O
Molecular Formula
C20H24NO4•I
Molecular Weight
469.31 g/mol
Controlled
No

Chemical Information

Cyclanoline iodide
CAS Number17472-51-4
PubChem CID163342942
IUPAC Name(7S,13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,9-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
Complexity488
SMILES
C[N@@+]12CCC3=CC(=C(C=C3[C@@H]1CC4=C(C2)C(=C(C=C4)OC)O)O)OC.[I-]
InChI
InChI=1S/C20H23NO4.HI/c1-21-7-6-13-9-19(25-3)17(22)10-14(13)16(21)8-12-4-5-18(24-2)20(23)15(12)11-21;/h4-5,9-10,16H,6-8,11H2,1-3H3,(H-,22,23);1H/t16-,21-;/m0./s1
InChIKey
FMZMCTQXCZYFMH-ZOEDVAEJSA-N
Chemical Structure
2D Structure
2D structure of Cyclanoline iodide
CAS: 17472-51-4
CID: 163342942
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
Complexity488
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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