Ammonium, 4,4'-biphenylenebis(3-oxopropylene)bis(dimethyl(2-hydroxyethyl)-, dibromide
Basic information
- CAS
77967-05-6- Standard SMILES
C[N+](C)(CCO)C(=O)CCc1ccc(-c2ccc(CCC(=O)[N+](C)(C)CCO)cc2)cc1.[Br-].[Br-]- InChIKey
MPXMAXPIJBCRJA-UHFFFAOYSA-L- Molecular formula
- C26H38Br2N2O4
- Average molar mass
- 602.4 g/mol
- Monoisotopic mass
- 600.11983
Names & identifiers
- Preferred name
- Ammonium, 4,4'-biphenylenebis(3-oxopropylene)bis(dimethyl(2-hydroxyethyl)-, dibromide
- IUPAC
- 2-hydroxyethyl-[3-[4-[4-[3-[2-hydroxyethyl(dimethyl)azaniumyl]-3-oxopropyl]phenyl]phenyl]propanoyl]-dimethylazanium dibromide
- English name
- 2-hydroxyethyl-[3-[4-[4-[2-(2-hydroxyethyl-dimethyl-ammonio)carbonylet hyl]phenyl]phenyl]propanoyl]-dimethyl-azanium dibromide
- Molecular formula
- C26H38Br2N2O4
- Molecular weight
- 0
Names & synonyms
77967-05-6Ammonium, 4,4'-biphenylenebis(3-oxopropylene)bis(dimethyl(2-hydroxyethyl)-, dibromide4,4'-Biphenylenebis(3-oxopropylene)bis(dimethyl(2-hydroxyethyl)ammonium) dibromideRefChem:319140DTXSID109991983,3'-([1,1'-Biphenyl]-4,4'-diyl)bis[N-(2-hydroxyethyl)-N,N-dimethylpropanamidium] dibromide2-hydroxyethyl-[3-[4-[4-[2-(2-hydroxyethyl-dimethyl-ammonio)carbonylet hyl]phenyl]phenyl]propanoyl]-dimethyl-azanium dibromide
Database identifiers
- CAS
77967-05-6- PubChem CID
- 53973
- DTXSID
DTXSID10999198
Properties
Computed structural properties
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 11
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 537
Physicochemical properties
- Toxicity
- 50 ipr-mus: · LD50 ipr-mus: 10 mg/kg JPETAB 115,127,55
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
- Toxicity
- LD50 ipr-mus: 10 mg/kg JPETAB 115,127,55
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Related reactions
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Compound notes
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