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| Name |
Steapyrium chloride |
EINECS | 238-501-3 |
| CAS No. | 14492-68-3 | Density | N/A |
| PSA | 59.28000 | LogP | 3.28990 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C27H47ClN2O3 | Boiling Point | N/A |
| Molecular Weight | 483.13 | Flash Point | N/A |
| Transport Information | N/A | Appearance | COA |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Pyridinium,1-[2-oxo-2-[[2-[(1-oxooctadecyl)oxy]ethyl]amino]ethyl]-, chloride (9CI);Pyridinium, 1-[[(2-hydroxyethyl)carbamoyl]methyl]-, chloride, stearate (8CI);1-[2-Oxo-2-[[2-[(1-oxooctadecyl)oxy]ethyl]amino]ethyl]pyridinium chloride;Emcol E 607S;N-[[N-(2-Stearoyloxyethyl)carbamoyl]methyl]pyridinium chloride;Quaternium 7;Stearoyl colaminoformylmethylpyridiniumchloride; |
Steapyrium chloride Specification
The systematic name of Steapyrium chloride is 1-(2-{[2-(octadecanoyloxy)ethyl]amino}-2-oxoethyl)pyridinium chloride. With the CAS registry number 14492-68-3, it is also named as 1-[2-Oxo-2-[[2-[(1-oxooctadecyl)oxy]ethyl]amino]ethyl]pyridinium chloride. In addition, its molecular formula is C27H47N2O3.Cl and molecular weight is 483.13.
The other characteristics of Steapyrium chloride can be summarized as: (1)ACD/LogP: 4.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.05; (4)ACD/LogD (pH 7.4): 4.05; (5)ACD/BCF (pH 5.5): 707.74; (6)ACD/BCF (pH 7.4): 707.76; (7)ACD/KOC (pH 5.5): 3815.41; (8)ACD/KOC (pH 7.4): 3815.52; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 22; (12)Polar Surface Area: 50.49 Å2; (13)EINECS: 238-501-3.
People can use the following data to convert to the molecule structure.
(1)SMILES: [Cl-].O=C(NCCOC(=O)CCCCCCCCCCCCCCCCC)C[n+]1ccccc1
(2)InChI: InChI=1/C27H46N2O3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-27(31)32-24-21-28-26(30)25-29-22-18-16-19-23-29;/h16,18-19,22-23H,2-15,17,20-21,24-25H2,1H3;1H
(3)InChIKey: LNEXUGPWTFNCSO-UHFFFAOYAQ
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 56mg/kg (56mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00178, |
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