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Emetine hydrochloride

CAT: 0926-FE74003-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-FE74003-01Size:10 mg
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CAS Number
14198-59-5
MDL Number
MFCD00081117
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
Molecular Formula
C29H40N2O4·HCl
Molecular Weight
517.1 g/mol
Controlled
No

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 Number14198-59-5
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: 14198-59-5
CID: 6603320
Formula: C29H41ClN2O4
MW: 517.1
Interactive 3D Structure
Loading 3D structure...
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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