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| CAS No.: | 81646-13-1 |
|---|---|
| Name: | docosyltrimethylammonium methyl sulphate |
| Article Data: | 2 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C26H57NO4S |
| Molecular Weight: | 479.809 |
| Synonyms: | 1-Docosanaminium, N,N,N-trimethyl-, methosulfate;Incroquat BTQ 25C;N,N,N-Trimethyl-1-docosanaminium methosulfate;Docosyltrimethylammonium methyl sulphate;1-Docosanaminium,N,N,N-trimethyl-,methyl sulfate;Behenyl trimethyl ammonium methosulfate;Behentrimonium methosulfate;Behenyl Trimethyl Ammonium Methylsulfate; |
| EINECS: | 279-791-1 |
| Density: | 0.92[at 20℃] |
| Solubility: | 7mg/L at 25℃ |
| PSA: | 74.81000 |
| LogP: | 8.68830 |
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Specification
The Behentrimonium methosulfate is an organic compound with the formula C26H57NO4S. The IUPAC name of this c hemical is docosyl(trimethyl)azanium; methyl sulfate. With the CAS registry number 81646-13-1, it is also named as N,N,N-Trimethyl-1-docosanaminium methosulfate. Additionally, this chemical is anti-static, so it can make the hair shiny. And it is also used as surface active agent.
The other characteristics of Behentrimonium methosulfate can be summarized as: (1)ACD/LogP: 4.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.99; (4)ACD/LogD (pH 7.4): 4.99; (5)ACD/BCF (pH 5.5): 3632; (6)ACD/BCF (pH 7.4): 3632; (7)ACD/KOC (pH 5.5): 12301.17; (8)ACD/KOC (pH 7.4): 12301.17; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 21; (12)Rotatable Bond Count: 21; (13)Exact Mass: 479.40083; (14)MonoIsotopic Mass: 479.40083; (15)Topological Polar Surface Area: 74.8; (16)Heavy Atom Count: 32; (17)Complexity: 344.
People can use the following data to convert to the molecule structure.
1. SMILES:[O-]S(=O)(=O)OC.C[N+](C)(CCCCCCCCCCCCCCCCCCCCCC)C
2. InChI:InChI=1/C25H54N.CH4O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(2,3)4;1-5-6(2,3)4/h5-25H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1