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| CAS No.: | 77967-05-6 |
|---|---|
| Name: | 2-hydroxyethyl-[3-[4-[4-[2-(2-hydroxyethyl-dimethyl-ammonio)carbonylet hyl]phenyl]phenyl]propanoyl]-dimethyl-azanium dibromide |
| Molecular Structure: | |
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|
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| Formula: | C26H38 N2 O4 . 2 Br |
| Molecular Weight: | 602.48 |
| Synonyms: | [1,1'-Biphenyl]-4,4'-dipropanaminium,N,N'-bis(2-hydroxyethyl)-N,N,N',N'-tetramethyl-g,g'-dioxo-, dibromide (9CI) |
| Safety: | Poison by intraperitoneal route. See also BROMIDES. When heated to decomposition it emits very toxic fumes of NOx, NH3, and Br−. |
| PSA: | 74.60000 |
| LogP: | -3.58260 |
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Chemistry
Molecular Structure of 4,4′-Biphenylenebis(3-oxopropylene) bis(dimethyl(2-hydroxyethyl)-ammonium) dibromide (CAS NO. 77967-05-6):
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IUPAC Name: 2-hydroxyethyl-[3-[4-[4-[3-[2-hydroxyethyl(dimethyl)azaniumyl]-3-oxopropyl]phenyl]phenyl]propanoyl]-dimethylazanium dibromide
Empirical Formula: C26H38Br2N2O4
Molecular Weight: 602.3989
H bond acceptors: 6
H bond donors: 2
Freely Rotating Bonds: 15
Polar Surface Area: 52.6 Å2
InChI
InChI=1/C26H38N2O4.2BrH/c1-27(2,17-19-29)25(31)15-9-21-5-11-23(12-6-21)24-13-7-22(8-14-24)10-16-26(32)28(3,4)18-20-30;;/h5-8,11-14,29-30H,9-10,15-20H2,1-4H3;2*1H/q+2;;/p-2
Smiles
c1(c2ccc(CCC([N+](CCO)(C)C)=O)cc2)ccc(CCC([N+](CCO)(C)C)=O)cc1.[BrH-].[BrH-]
Toxicity Data With Reference
| 1. | ipr-mus LD50:10 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 115 (1955),127. | ||
| 2. | ipr-rbt LD50:20 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 115 (1955),127. |
Consensus Reports
4,4′-Biphenylenebis(3-oxopropylene) bis(dimethyl(2-hydroxyethyl)-ammonium) dibromide (CAS NO. 77967-05-6) was reported in JPETAB Journal of Pharmacology and Experimental Therapeutics.
Safety Profile
Poison by intraperitoneal route. See also BROMIDES. When heated to decomposition it emits very toxic fumes of NOx, NH3, and Br−.
Specification
4,4′-Biphenylenebis(3-oxopropylene) bis(dimethyl(2-hydroxyethyl)-ammonium) dibromide , with CAS number of 77967-05-6, can be called Ammonium, 4,4'-biphenylenebis(3-oxopropylene)bis(dimethyl(2-hydroxyethyl)-, dibromide . 4,4′-Biphenylenebis(3-oxopropylene) bis(dimethyl(2-hydroxyethyl)-ammonium) dibromide (CAS NO. 77967-05-6) is a high toxic substance,with flammability, burning will produce toxic fumes of toxic nitrogen oxides, ammonia and bromide fumes,so it should be stored in cool and dry environment,separate from food and materials.Dry powder,foam,sand, carbon dioxide,water mist can be used if something urgent happened.