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Emetine dihydrochloride

CAT: 1407-AB1569Size: 20 mgDry Ice: NoHazardous: No
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CAT#:1407-AB1569Size:20 mg
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CAS Number
316-42-7
Purity
98% (HPLC)
Molecular Formula
C29H42Cl2N2O4
Molecular Weight
553.565

Chemical Information

Emetine Hydrochloride

Clusters of needles after drying at 221 °F. Turns yellow on exposure to light or heat. An injectable form of emetine, an anti amebic. Emetine is the active ingredient of ipecac. (EPA, 1998)

CAS Number316-42-7
PubChem CID6603320
IUPAC Name(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;hydrochloride
Molecular FormulaC29H41ClN2O4
Molecular Weight517.1
Topological Polar Surface Area52.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count36
Formal Charge0
Complexity679
SMILES
CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.Cl
InChI
InChI=1S/C29H40N2O4.ClH/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24;/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3;1H/t18-,21-,24+,25-;/m0./s1
InChIKey
HUEYSSLYFJVUIS-MRFSYGAJSA-N
Chemical Structure
2D Structure
2D structure of Emetine Hydrochloride
CAS: 316-42-7
CID: 6603320
Formula: C29H41ClN2O4
MW: 517.1
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight517.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass516.2754855
Monoisotopic Mass516.2754855
Topological Polar Surface Area52.2 Ų
Heavy Atom Count36
Formal Charge0
Complexity679
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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