trimethyl[2-(propanoylsulfanyl)ethyl]azanium iodide

• ChemBase ID: 130557
• Molecular Formular: C8H18INOS
• Molecular Mass: 303.20409
• Monoisotopic Mass: 303.0153832
• SMILES: CCC(=O)SCC[N+](C)(C)C.[I-]
• Canonical SMILES: CCC(=O)SCC[N+](C)(C)C.[I-]
• InChI: InChI=1S/C8H18NOS.HI/c1-5-8(10)11-7-6-9(2,3)4;/h5-7H2,1-4H3;1H/q+1;/p-1
• InChIKey: BJQIXLJDWWVGAE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl[2-(propanoylsulfanyl)ethyl]azanium iodide
• IUPAC Traditional name: trimethyl[2-(propanoylsulfanyl)ethyl]azanium iodide
• Synonyms: (2-Mercaptoethyl)trimethylammonium iodide propionate; Propionylthiocholine iodide; 碘化硫代丙酰胆碱; S-碘化丙酰硫代胆碱

Database IDs

• CAS Number: 1866-73-5
• EC Number: 217-482-5
• MDL Number: MFCD00011839
• PubChem SID: 162224835; 24898368
• PubChem CID: 74632

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.0256639
• LogD (pH = 7.4): -3.0256639
• Log P: -3.0256639
• Molar Refractivity: 62.4713 cm^3
• Polarizability: 20.103617 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200-202 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-41
• Safety Statements: 26-36
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥98%; 98%
• Linear Formula: C8H18NOSI

DETAILS

Sigma Aldrich - P2880

包装
5, 25 g in poly bottle