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Ethanaminium,N,N,N-trimethyl-2-[(1-oxopropyl)thio]-, iodide (1:1)

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Name

Ethanaminium,N,N,N-trimethyl-2-[(1-oxopropyl)thio]-, iodide (1:1)

EINECS 217-482-5
CAS No. 1866-73-5 Density 1.4391 (estimate)
PSA 42.37000 LogP -1.63360
Solubility Soluble in water (15 mg/ml-clear solution) Melting Point 200-202 °C(lit.)
Formula C8H18INOS Boiling Point N/A
Molecular Weight 303.208 Flash Point N/A
Transport Information N/A Appearance white to very light yellow crystalline powder
Safety 26-36 Risk Codes 36/37/38-41
Molecular Structure Molecular Structure of 1866-73-5 (PROPIONYLTHIOCHOLINE IODIDE) Hazard Symbols IrritantXi
Synonyms

(2-Mercaptoethyl)trimethylammoniumiodide, propionate (6CI,7CI);Ammonium, (2-mercaptoethyl)trimethyl-, iodide,propionate (8CI);Ethanaminium, N,N,N-trimethyl-2-[(1-oxopropyl)thio]-, iodide(9CI);Propionic acid, thio-, S-ester with (2-mercaptoethyl)trimethylammoniumiodide (8CI);Propionylthiocholine iodide;

Article Data 2

Ethanaminium,N,N,N-trimethyl-2-[(1-oxopropyl)thio]-, iodide (1:1) Specification

The Ethanaminium,N,N,N-trimethyl-2-[(1-oxopropyl)thio]-, iodide (1:1), with the CAS registry number 1866-73-5, is also known as (2-Mercaptoethyl)trimethylammonium iodide propionate. Its EINECS registry number is 217-482-5. This chemical's molecular formula is C8H18INOS and molecular weight is 303.2. Its IUPAC name is called trimethyl(2-propanoylsulfanylethyl)azanium iodide.

Physical properties of Ethanaminium,N,N,N-trimethyl-2-[(1-oxopropyl)thio]-, iodide (1:1): (1)ACD/LogP: -2.14; (2)ACD/LogD (pH 5.5): -2.14; (3)ACD/LogD (pH 7.4): -2.14; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1.63; (7)ACD/KOC (pH 7.4): 1.63; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 42.37 Å2.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCC(=O)SCC[N+](C)(C)C.[I-]
(2)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
(3)InChIKey: BJQIXLJDWWVGAE-UHFFFAOYSA-M

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