Basic information
- CAS
1101693-84-8- Standard SMILES
Br.COc1ccccc1-c1cc[n+](CC(=O)c2ccc(C)cc2)cn1- InChIKey
DJKQNIZCGSZKHI-UHFFFAOYSA-N- Molecular formula
- C20H20BrN2O2+
- Average molar mass
- 400.3 g/mol
- Monoisotopic mass
- 399.07082
Names & identifiers
- Preferred name
- 4-(2-Methoxy-phenyl)-1-(2-oxo-2-P-tolyl-ethyl)-pyrimidin-1-ium, bromide
- IUPAC
- 2-[4-(2-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methylphenyl)ethanone;hydrobromide
- English name
- 4-(2-Methoxy-phenyl)-1-(2-oxo-2-p-tolyl-ethyl)-pyrimidin-1-ium, bromide
- Molecular formula
- C20H19N2O2.Br
- Molecular weight
- 399.28
Names & synonyms
4-(2-METHOXY-PHENYL)-1-(2-OXO-2-P-TOLYL-ETHYL)-PYRIMIDIN-1-IUM, BROMIDEPyrimidinium, 4-(2-methoxyphenyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-, bromide (1:1)
Database identifiers
- CAS
1101693-84-8- PubChem CID
- 126957857
- EC Number
- 167-676-8
Properties
Computed structural properties
- Topological polar surface area
- 43.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 1
- Complexity
- 406
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMA ALDRICH IRELAND LTD[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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