- Hexocyclium
- Hexocyclium methylsulfate
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| Name |
Hexocyclium methylsulfate |
EINECS | N/A |
| CAS No. | 115-63-9 | Density | g/cm3 |
| PSA | 98.28000 | LogP | 2.91700 |
| Solubility | N/A | Melting Point |
200-210° |
| Formula | C20H33N2O•CH3O4S | Boiling Point | °Cat760mmHg |
| Molecular Weight | 428.65 | Flash Point | °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Poison by intravenous route. An experimental teratogen. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx and SOx. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
hexocyclium metilsulfate;Hexocyclium;Hexocyclium methosulfate |
Hexocyclium methylsulfate Chemical Properties
Product Name: Hexocyclium methylsulfate (CAS NO.115-63-9)
Molecular Formula: C21H36N2O5S
Molecular Weight: 428.58594g/mol
Mol File: 115-63-9.mol
EINECS: 204-097-2
H-Bond Donor: 1
H-Bond Acceptor: 6
Structure Descriptors of Hexocyclium methylsulfate (CAS NO.115-63-9):
IUPAC Name: 1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol;methyl sulfate
Canonical SMILES: C[N+]1(CCN(CC1)CC(C2CCCCC2)(C3=CC=CC=C3)O)C.COS(=O)(=O)[O-]
InChI: InChI=1S/C20H33N2O.CH4O4S/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19;1-5-6(2,3)4/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKey: NSILVESQCSUIAJ-UHFFFAOYSA-M
Hexocyclium methylsulfate Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 8900ug/kg (8.9mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#01104, |
Hexocyclium methylsulfate Safety Profile
Poison by intravenous route. An experimental teratogen. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx and SOx.
Hexocyclium methylsulfate Specification
Hexocyclium methylsulfate , its CAS NO. is 115-63-9, the synonyms are EINECS 204-097-2 ; Hexacyclium methyl sulfate ; Hexocyclii metilsulfas ; Hexocyclium (VAN) ; Metilsulfate d'hexocyclium ; Metilsulfato de hexociclo ; N-(beta-Cyclohexyl-beta-hydroxy-beta-phenylethyl)-N'-methylpiperazine dimethylsulfate ; NSC 30256 ; Oxoamyl salicylate ; Piperazinium, 4-(2-cyclohexyl-2-hydroxy-2-phenylethyl)-1,1-dimethyl-, methyl sulfate (salt) ; Tral ; Traline ; UNII-84OPZ2Q0VB ; 4-(beta-Cyclohexyl-beta-hydroxyphenethyl)-1,1-dimethylpiperazinum methylsulfate ; Hexocyclium metilsulfate ; Piperazinium, 4-(2-cyclohexyl-2-hydroxy-2-phenylethyl)-1,1-dimethyl-, methyl sulfate (salt) (9CI) .
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