Basic information
- CAS
121064-28-6- Standard SMILES
COc1cc2c(cc1OC)C(CCCC#N)=[N+](C)C(C)(C)C2.[I-]- InChIKey
SLNBHDIKMYWYCT-UHFFFAOYSA-M- Molecular formula
- C18H25IN2O2
- Average molar mass
- 428.3 g/mol
- Monoisotopic mass
- 428.09608
Names & identifiers
- Preferred name
- Isoquinolinium, 3,4-dihydro-1-(3-cyanopropyl)-6,7-dimethoxy-2,3,3-trimethyl-, iodide
- IUPAC
- 4-(6,7-dimethoxy-2,3,3-trimethyl-4H-isoquinolin-2-ium-1-yl)butanenitrile iodide
Names & synonyms
121064-28-6Isoquinolinium, 3,4-dihydro-1-(3-cyanopropyl)-6,7-dimethoxy-2,3,3-trimethyl-, iodideRefChem:10878003,4-Dihydro-1-(3-cyanopropyl)-6,7-dimethoxy-2,3,3-trimethylisoquinolinium iodide1-(3-Cyanopropyl)-6,7-dimethoxy-2,3,3-trimethyl-3,4-dihydroisoquinolin-2-ium iodideDTXSID60923660AKOS0243680994-(6,7-dimethoxy-2,3,3-trimethyl-4H-isoquinolin-2-ium-1-yl)butanenitrile;iodideST510022644-(6,7-dimethoxy-2,3,3-trimethyl-3,4-dihydroisoquinolyl)butanenitrile, iodide
Database identifiers
- CAS
121064-28-6- PubChem CID
- 3078428
- DTXSID
DTXSID60923660
Properties
Computed structural properties
- Topological polar surface area
- 45.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 475
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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