Basic information
- CAS
26987-95-1- Standard SMILES
CCCCC(CC)COCC(O)CN1CCc2cc(OC)c(OC)cc2[C@H]1C[C@H]1C[C@H]2c3cc(OC)c(OC)cc3CCN2C[C@@H]1CC.Cl.Cl- InChIKey
UAUAKKFIVNLMEA-KWEURZOMSA-N- Molecular formula
- C40H64Cl2N2O6
- Average molar mass
- 739.8 g/mol
- Monoisotopic mass
- 738.4141432
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-(2-ethylhexyloxy)-2-hydroxypropyl)-1-isoquinolyl)methyl)-, dihydrochloride
- IUPAC
- 1-[(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]-3-(2-ethylhexoxy)propan-2-ol;dihydrochloride
Names & synonyms
Emetine, 2'-(3-((2-ethylhexyl)oxy)-2-hydroxypropyl)-, dihydrochloride26987-95-12H-Benzo(a)quinolizine, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-(3-(2-ethylhexyloxy)-2-hydroxypropyl)-1-isoquinolyl)methyl)-, dihydrochloride2-Propanol, 1-((2-ethylhexyl)oxy)-3-(6',7',10,11-tetramethoxyemetan-2'-yl)-, dihydrochlorideRefChem:268587DTXSID109497591-[(2-Ethylhexyl)oxy]-3-(6',7',10,11-tetramethoxyemetan-2'-yl)propan-2-ol--hydrogen chloride (1/2)
Database identifiers
- CAS
26987-95-1- PubChem CID
- 213733
- DTXSID
DTXSID10949759
Properties
Computed structural properties
- Topological polar surface area
- 72.9 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 17
- Heavy atoms
- 50
- Formal charge
- 0
- Complexity
- 926
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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