Methothalistyline diiodide
Basic information
- CAS
62251-50-7- Standard SMILES
COc1ccc(CC2c3cc(OC)c(OC)c(OC)c3CC[N+]2(C)C)cc1Oc1ccc(CC2c3cc4c(c(OC)c3CC[N+]2(C)C)OCO4)cc1.[I-]- InChIKey
JHGHYIJYFIQQGG-UHFFFAOYSA-M- Molecular formula
- C42H52IN2O8+
- Average molar mass
- 839.8 g/mol
- Monoisotopic mass
- 839.27684
Names & identifiers
- Preferred name
- Methothalistyline diiodide
- IUPAC
- 9-methoxy-5-[[4-[2-methoxy-5-[(5,6,7-trimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]phenoxy]phenyl]methyl]-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
Names & synonyms
NSC269187METHOTHALISTYLINE DIIODIDE62251-50-7NSC-269187DTXSID20420009
Database identifiers
- CAS
62251-50-7- PubChem CID
- 5458529
- DTXSID
DTXSID20420009
Properties
Computed structural properties
- Topological polar surface area
- 73.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 11
- Heavy atoms
- 53
- Formal charge
- 1
- Complexity
- 1,150
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Related reactions
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Compound notes
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