[2-(acetylsulfanyl)ethyl]trimethylazanium iodide

• ChemBase ID: 84915
• Molecular Formular: C7H16INOS
• Molecular Mass: 289.17751
• Monoisotopic Mass: 288.99973314
• SMILES: [N+](CCSC(=O)C)(C)(C)C.[I-]
• Canonical SMILES: CC(=O)SCC[N+](C)(C)C.[I-]
• InChI: InChI=1S/C7H16NOS.HI/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1
• InChIKey: NTBLZMAMTZXLBP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(acetylsulfanyl)ethyl]trimethylazanium iodide
• IUPAC Traditional name: [2-(acetylsulfanyl)ethyl]trimethylazanium iodide
• Synonyms: S-Acetylthiocholine iodide; Acetyl Thiobilineurine Iodide; S-Acetylthiocholine iodide; Acetylthiocholinjodid; 2-Acetylthioethyltrimethylammonium iodide; 2-(Acetylthio)-N,N,N-trimethylethanaminium iodide; (2-Mercaptoethyl)trimethylammonium iodide acetate; ACETYLTHIOCHOLINE IODIDE; Acetylthiocholine iodide; [2-(acetylthio)ethyl](trimethyl)ammonium iodide; S-乙酰基硫代碘化胆碱; 碘代硫代乙酰胆碱

Database IDs

• CAS Number: 1866-15-5
• EC Number: 217-474-1
• MDL Number: MFCD00011819
• Beilstein Number: 3916578
• PubChem SID: 24891015; 162072031
• PubChem CID: 74629

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.7261996
• LogD (pH = 7.4): -3.7261996
• Log P: -3.7261996
• Molar Refractivity: 57.8444 cm^3
• Polarizability: 18.261805 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205-208°C; 205-209°C

Safety Information

• Storage Condition: 0°C, Desiccate
• Storage Warning: Light Sensitive & Hygroscopic
• RTECS: FZ9865000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN2811
• Hazard Class: 6.1
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: 21-25-36/37/38; R:21-25-36/37/38
• Safety Statements: 20-26-36/37-45; S:20-26-45-37/39
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H312-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%; 98%; 99.5%

DETAILS

MP Biomedicals - 02100139

Crystalline
Cholinesterase substrate
Purity: 99.5%