Basic information
- CAS
1553-33-9- Standard SMILES
C[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1- InChIKey
IHRPDXFOMLCPIK-UHFFFAOYSA-N- Molecular formula
- C19H24NO3+
- Average molar mass
- 314.4 g/mol
- Monoisotopic mass
- 314.17561863
Overview
RN given refers to parent cpd; structure given in first source
Names & identifiers
- Preferred name
- Metocinium
- IUPAC
- 2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl-trimethylazanium
- English name
- metacine
- Molecular formula
- C19H24NO3+
- Molecular weight
- 314.39876
Names & synonyms
MetacineMETOCINIUMBenzilyl cholineMetocinium ionCholine benzilate ester1553-33-9Metocinium cationEWZ822JZILMetatsinDTXSID5048423RefChem:156759DTXCID3028396
Show more names
2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl-trimethylazaniumSR-01000945128NCGC00160376-01UNII-EWZ822JZILBenzilic acid, ester with cholineMETACINE [WHO-DD]SCHEMBL2108327CHEMBL1702420
Database identifiers
- CAS
1553-33-9- PubChem CID
- 41287
- DTXSID
DTXSID5048423- ChEMBL
CHEMBL1702420- UNII
- EWZ822JZIL
- Nikkaji
- J239.702A
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 23
- Formal charge
- 1
- Complexity
- 359
Physicochemical properties
- FDA UNII
- 822 JZIL · EWZ822JZIL
Chemistry & industry
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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