Basic information
- CAS
1104753-41-4- Standard SMILES
Br.COc1ccc(-c2cc[n+](CC(=O)c3ccc([N+](=O)[O-])cc3)cn2)c(OC)c1- InChIKey
BDUXCBFBWCNXQE-UHFFFAOYSA-N- Molecular formula
- C20H19BrN3O5+
- Average molar mass
- 461.3 g/mol
- Monoisotopic mass
- 460.05081
Names & identifiers
- Preferred name
- 4-(2,4-Dimethoxy-PH)-1-(2-(4-nitro-phenyl)-2-oxo-ethyl)-pyrimidin-1-ium, bromide
- IUPAC
- 2-[4-(2,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide
- English name
- 4-(2,4-Dimethoxy-Ph)-1-(2-(4-nitro-phenyl)-2-oxo-ethyl)-pyrimidin-1-ium, bromide
- Molecular formula
- C20H18N3O5.Br
- Molecular weight
- 460.28
Names & synonyms
4-(2,4-DIMETHOXY-PH)-1-(2-(4-NITRO-PHENYL)-2-OXO-ETHYL)-PYRIMIDIN-1-IUM, BROMIDEPyrimidinium, 4-(2,4-dimethoxyphenyl)-1-[2-(4-nitrophenyl)-2-oxoethyl]-, bromide (1:1)
Database identifiers
- CAS
1104753-41-4- PubChem CID
- 126957867
- EC Number
- 167-735-8
Properties
Computed structural properties
- Topological polar surface area
- 98.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 29
- Formal charge
- 1
- Complexity
- 532
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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