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| CAS No.: | 68214-07-3 |
|---|---|
| Name: | Cetyltrimethylammonium hydrogensulfate |
| Molecular Structure: | |
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| Formula: | C19H42N.HSO4 |
| Molecular Weight: | 380.61 |
| Synonyms: | Hexadecyltrimethylammonium hydrogen sulphate; |
| EINECS: | 269-286-4 |
| Melting Point: | 250-260 °C (dec.)(lit.) |
| Hazard Symbols: | R36/38:; |
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
| Safety: | 26-36 |
| PSA: | 85.81000 |
| LogP: | 6.25930 |
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Specification
The Cetyltrimethylammonium hydrogensulfate, with the CAS registry number of 68214-07-3, is also known as Hexadecyltrimethylammonium hydrogen sulphate. This chemical's molecular formula is C19H42NO4S and molecular weight is 380.61. What's more, its systematic name is Hexadecyl-trimethyl-ammonium sulfate.
Physical properties about are: (1)ACD/LogP: 1.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 13; (8)ACD/KOC (pH 7.4): 13; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 88.64 Å2.
You can still convert the following datas into molecular structure:
(1) SMILES:C[N+](C)(C)CCCCCCCCCCCCCCCC.[O-]S([O-])(=O)=O
(2) InChI:InChI=1/C19H42N.H2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-5(2,3)4/h5-19H2,1-4H3;(H2,1,2,3,4)/q+1;/p-2
(3) InChIKey:UCRJJNVFJGKYQT-NUQVWONBAV