Basic information
- CAS
1104753-69-6- Standard SMILES
Br.COc1ccc(-c2cc[n+](CC(=O)c3ccc(Br)cc3)cn2)cc1OC- InChIKey
NBIPNPUJUYWZPJ-UHFFFAOYSA-N- Molecular formula
- C20H19Br2N2O3+
- Average molar mass
- 495.2 g/mol
- Monoisotopic mass
- 492.97624
Names & identifiers
- Preferred name
- 1-(2-(4-BR-PH)-2-Oxo-ethyl)-4-(3,4-dimethoxy-phenyl)-pyrimidin-1-ium, bromide
- IUPAC
- 1-(4-bromophenyl)-2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]ethanone;hydrobromide
- English name
- 1-(2-(4-Br-Ph)-2-oxo-ethyl)-4-(3,4-dimethoxy-phenyl)-pyrimidin-1-ium, bromide
- Molecular formula
- C20H18BrN2O3.Br
- Molecular weight
- 494.18
Names & synonyms
1-(2-(4-BR-PH)-2-OXO-ETHYL)-4-(3,4-DIMETHOXY-PHENYL)-PYRIMIDIN-1-IUM, BROMIDEPyrimidinium, 1-[2-(4-bromophenyl)-2-oxoethyl]-4-(3,4-dimethoxyphenyl)-, bromide (1:1)
Database identifiers
- CAS
1104753-69-6- PubChem CID
- 126957869
- EC Number
- 167-833-0
Properties
Computed structural properties
- Topological polar surface area
- 52.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 27
- Formal charge
- 1
- Complexity
- 456
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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