1-(tert-Butylsulfanyl)-3-(6',7',10,11-tetramethoxyemetan-2'-yl)propan-2-ol--hydrogen chloride (1/2)
Basic information
- CAS
28716-60-1- Standard SMILES
CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1CC(O)CSC(C)(C)C.Cl.Cl- InChIKey
WMNJQLKWAUAMPN-SMTLVCFJSA-N- Molecular formula
- C36H56Cl2N2O5S
- Average molar mass
- 699.8 g/mol
- Monoisotopic mass
- 698.3286995
Names & identifiers
- Preferred name
- 1-(tert-Butylsulfanyl)-3-(6',7',10,11-tetramethoxyemetan-2'-yl)propan-2-ol--hydrogen chloride (1/2)
- 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-tert-butylsulfanylpropan-2-ol;dihydrochloride
Names & synonyms
28716-60-1DTXSID009513661-(tert-Butylsulfanyl)-3-(6',7',10,11-tetramethoxyemetan-2'-yl)propan-2-ol--hydrogen chloride (1/2)RefChem:1054769DTXCID401379486Emetine, 2'-(3-(tert-butylthio)-2-hydroxypropyl)-, dihydrochloride2H-Benzo(a)quinolizine, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-(3-tert-butylthio-2-hydroxypropyl)-1-isoquinolyl)methyl)-, dihydrochloride2-Propanol, 1-((1,1-dimethylethyl)thio)-3-(6',7',10,11-tetramethoxyemetan-2'-yl)-, 2HCl
Database identifiers
- CAS
28716-60-1- PubChem CID
- 206771
- DTXSID
DTXSID00951366
Properties
Computed structural properties
- Topological polar surface area
- 88.9 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 12
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 889
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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