3-Octadecanoyloxy-4-(trimethylazaniumyl)butanoate supplier

Name
3-octadecanoyloxy-4-trimethylazaniumylbutanoate
EINECS
CAS No. 1976-27-8
Article Data1
CAS DataBase
Density
Solubility
Melting Point
Formula C₂₅H₄₉NO₄
Boiling Point
Molecular Weight 427.668
Flash Point
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms (3-Carboxy-2-hydroxypropyl)trimethylammoniumhydroxide, inner salt, stearate (7CI);DL-Stearoylcarnitine;O-Octadecanoyl-DL-carnitine;Stearoyl DL-carnitine;Stearoyl-d,l-carnitine;Stearoylcarnitine;
PSA 66.43000
LogP 5.00590

3-Octadecanoyloxy-4-(trimethylazaniumyl)butanoate Specification

The 1-Propanaminium,3-carboxy-N,N,N-trimethyl-2-[(1-oxooctadecyl)oxy]-, inner salt, with the CAS registry number 1976-27-8, is also known as 3-(Stearoyloxy)-4-(trimethylammonio)butanoate. It belongs to the product categories of Fatty Acid Derivatives & Lipids; Glycerols. This chemical's molecular formula is C₂₅H₄₉NO₄ and molecular weight is 427.37. What's more, its IUPAC name is called 3-Octadecanoyloxy-4-(trimethylazaniumyl)butanoate. It can be used as a carnitine ester which was tested for its ability to inhibit protein kinase C.

Physical properties about 1-Propanaminium,3-carboxy-N,N,N-trimethyl-2-[(1-oxooctadecyl)oxy]-, inner salt are: (1)ACD/LogP: 4.352; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.95; (4)ACD/LogD (pH 7.4): 4.95; (5)ACD/BCF (pH 5.5): 4733.68; (6)ACD/BCF (pH 7.4): 4760.70; (7)ACD/KOC (pH 5.5): 21984.42; (8)ACD/KOC (pH 7.4): 22109.93; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 22; (12)Polar Surface Area: 66.43 Å².

You can still convert the following datas into molecular structure:
(1) SMILES: [O-]C(=O)CC(OC(=O)CCCCCCCCCCCCCCCCC)C[N+](C)(C)C
(2) InChI: InChI=1S/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h23H,5-22H2,1-4H3
(3) InChIKey: FNPHNLNTJNMAEE-UHFFFAOYSA-N

Product Name

3-octadecanoyloxy-4-trimethylazaniumylbutanoate

3-Octadecanoyloxy-4-(trimethylazaniumyl)butanoate Specification

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