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-furylmethylthio)-3-hydroxypropyl)-1-isoquinolyl)methyl)-, dihydrochloride, isopropanol (3:6:2)
Basic information
- CAS
27124-11-4- Standard SMILES
CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1CC(O)CSCc1ccco1.Cl.Cl- InChIKey
ZUTQZJCJKVNOCS-JCPWLRNHSA-N- Molecular formula
- C37H52Cl2N2O6S
- Average molar mass
- 723.8 g/mol
- Monoisotopic mass
- 722.2923139
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-furylmethylthio)-3-hydroxypropyl)-1-isoquinolyl)methyl)-, dihydrochloride, isopropanol (3:6:2)
- 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-(furan-2-ylmethylsulfanyl)propan-2-ol;dihydrochloride
Names & synonyms
Emetine, 2'-(3-(furfurylthio)-2-hydroxypropyl)-, dihydrochloride27124-11-42-Propanol, 1-((2-furanylmethyl)thio)-3-(6',7',10,11-tetramethoxyemetan-2'-yl)-, 2HCl2H-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-furylmethylthio)-3-hydroxypropyl)-1-isoquinolyl)methyl)-, dihydrochloride, isopropanol (3:6:2)RefChem:268588DTXSID409498831-{[(Furan-2-yl)methyl]sulfanyl}-3-(6',7',10,11-tetramethoxyemetan-2'-yl)propan-2-ol--hydrogen chloride (1/2)
Database identifiers
- CAS
27124-11-4- PubChem CID
- 213824
- DTXSID
DTXSID40949883
Properties
Computed structural properties
- Topological polar surface area
- 102 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 13
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 932
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Compound notes
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