Basic information
- CAS
72829-17-5- Standard SMILES
CCOC(=O)Cn1c(-c2ccc(-c3ccn(-c4ccccc4)n3)o2)[n+](C)c2ccccc21.[Br-]- InChIKey
DOIGBRIYFULADW-UHFFFAOYSA-M- Molecular formula
- C25H23BrN4O3
- Average molar mass
- 507.4 g/mol
- Monoisotopic mass
- 506.09535
Names & identifiers
- Preferred name
- 1H-Benzimidazolium, 3-(2-ethoxy-2-oxoethyl)-1-methyl-2-(5-(1-phenyl-1H-pyrazol-3-yl)-2-furanyl)-, bromide (1:1)
- IUPAC
- ethyl 2-[3-methyl-2-[5-(1-phenylpyrazol-3-yl)furan-2-yl]benzimidazol-3-ium-1-yl]acetate bromide
- English name
- 1-(2-ethoxy-2-oxoethyl)-3-methyl-2-[5-(1-phenyl-1H-pyrazol-3-yl)furan-2-yl]-1H-benzimidazolium bromide
- Molecular formula
- C25H23BrN4O3
- Molecular weight
- 507.39
Names & synonyms
72829-17-5EINECS 276-907-21H-Benzimidazolium, 1-((ethoxycarbonyl)methyl)-3-methyl-2-(5-(1-phenyl-1H-pyrazol-3-yl)-2-furanyl)-, bromide1H-Benzimidazolium, 1-(2-ethoxy-2-oxoethyl)-3-methyl-2-(5-(1-phenyl-1H-pyrazol-3-yl)-2-furanyl)-, bromide1H-Benzimidazolium, 3-(2-ethoxy-2-oxoethyl)-1-methyl-2-(5-(1-phenyl-1H-pyrazol-3-yl)-2-furanyl)-, bromide (1:1)1H-Benzimidazolium, 1-(2-ethoxy-2-oxoethyl)-3-methyl-2-[5-(1-phenyl-1H-pyrazol-3-yl)-2-furanyl]-, bromide1H-Benzimidazolium, 3-(2-ethoxy-2-oxoethyl)-1-methyl-2-[5-(1-phenyl-1H-pyrazol-3-yl)-2-furanyl]-, bromide (1:1)RefChem:797121-(2-Ethoxy-2-oxoethyl)-3-methyl-2-(5-(1-phenyl-1H-pyrazol-3-yl)furan-2-yl)-1H-benzimidazolium bromideSCHEMBL3140654DTXSID50276556DOIGBRIYFULADW-UHFFFAOYSA-M
Show more names
1-(2-ethoxy-2-oxoethyl)-3-methyl-2-[5-(1-phenyl-1H-pyrazol-3-yl)furan-2-yl]-1H-benzimidazolium bromide
1-(2-Ethoxy-2-oxoethyl)-3-methyl-2-[5-(1-phenyl-1H-pyrazol-3-yl)furan-2-yl]-1H-1,3-benzimidazol-3-ium bromide
Properties
Computed structural properties
- Topological polar surface area
- 66.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 643
Physicochemical properties
- EPA Substance Registry System
- 1 H-Benzimidazolium, · 1H-Benzimidazolium, 1-(2-ethoxy-2-oxoethyl)-3-methyl-2-[5-(1-phenyl-1H-pyrazol-3-yl)-2-furanyl]-, bromide (72829-17-5)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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