Basic information
- CAS
26987-98-4- Standard SMILES
CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1CC(O)CSCC(=O)Nc1ccc(OC)c(OC)c1.Cl.Cl- InChIKey
ZGAFTFSIONWXNK-BICMCWAZSA-N- Molecular formula
- C42H59Cl2N3O8S
- Average molar mass
- 836.9 g/mol
- Monoisotopic mass
- 835.3399924
Names & identifiers
- Preferred name
- 2H-Benzo(a)quinolizine, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-(3-(3,4-dimethoxycarbaniloylmethylthio)-2-hydroxypropyl)-1-isoquinolyl)methyl)-, dihydrochloride
- IUPAC
- 2-[3-[(1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]sulfanyl-N-(3,4-dimethoxyphenyl)acetamide;dihydrochloride
Names & synonyms
Emetine, 2'-(3-((((3,4-dimethoxyphenyl)carbamoyl)methyl)thio)-2-hydroxypropyl)-, 2HCL26987-98-42H-Benzo(a)quinolizine, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-(3-(3,4-dimethoxycarbaniloylmethylthio)-2-hydroxypropyl)-1-isoquinolyl)methyl)-, dihydrochlorideRefChem:268589DTXSID40949762N-(3,4-Dimethoxyphenyl)-2-{[2-hydroxy-3-(6',7',10,11-tetramethoxyemetan-2'-yl)propyl]sulfanyl}ethanimidic acid--hydrogen chloride (1/2)N-(3,4-Dimethoxyphenyl){[2-hydroxy-3-(6',7',10,11-tetramethoxyemetan-2'-yl)propyl]sulfanyl}ethanimidic acid--hydrogen chloride (1/2)
Database identifiers
- CAS
26987-98-4- PubChem CID
- 213735
- DTXSID
DTXSID40949762
Properties
Computed structural properties
- Topological polar surface area
- 136 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 16
- Heavy atoms
- 56
- Formal charge
- 0
- Complexity
- 1,160
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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