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| CAS No.: | 68105-02-2 |
|---|---|
| Name: | Dimethylditetradecylammonium bromide |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C30H64BrN |
| Molecular Weight: | 518.749 |
| Synonyms: | 1-Tetradecanaminium,N,N-dimethyl-N-tetradecyl-, bromide (9CI);Di-n-tetradecyldimethylammoniumbromide;Dimethyldimyristylammonium bromide;Dimethylditetradecylammoniumbromide;Dimyristyldimethylammonium bromide;Ditetradecyldimethylammoniumbromide; |
| EINECS: | 268-474-3 |
| Melting Point: | 167-169 °C |
| Hazard Symbols: |
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 0.00000 |
| LogP: | 7.46900 |
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Specification
The Dimethylditetradecylammonium bromide, with the CAS registry number 68105-02-2, is also known as 1-Tetradecanaminium,N,N-dimethyl-N-tetradecyl-, bromide and Ditetradecyldimethylammonium bromide. It belongs to the product categories of Ammonium Bromides (Quaternary) and Quaternary Ammonium Compounds. Its EINECS registry number is 268-474-3. This chemical's molecular formula is C30H64BrN and molecular weight is 518.74. What's more, its IUPAC name is Dimethyl-di(tetradecyl)azanium bromide and systematic name is called N,N-Dimethyl-N-tetradecyltetradecan-1-aminium bromide.
Physical properties about this chemical are: (1) ACD/LogP: 5.96; (2) # of Rule of 5 Violations: 1; (3) ACD/LogD (pH 5.5): 5.96; (4) ACD/LogD (pH 7.4): 5.96; (5) ACD/BCF (pH 5.5): 20066.68; (6) ACD/BCF (pH 7.4): 20066.68; (7) ACD/KOC (pH 5.5): 41811.75; (8) ACD/KOC (pH 7.4): 41811.75; (9) #H bond acceptors: 1; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 26; (12) Polar Surface Area: 0 Å2; (13) Melting point: 167-169 °C.
When you are dealing with Dimethylditetradecylammonium bromide, you should be very careful. This chemical is irritating to eyes, respiratory system, skin and may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable gloves and eye/face protection. And in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: [Br-].C(CCCCC[N+](C)(CCCCCCCCCCCCCC)C)CCCCCCCC
(2) InChI: InChI=1/C30H64N.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31(3,4)30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h5-30H2,1-4H3;1H/q+1;/p-1
(3) InChIKey: IRMGVPILCPGYNQ-REWHXWOFAH