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22248-63-1

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Basic Information
CAS No.: 22248-63-1
Name: 2-[[(2R)-3-decanoyloxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Molecular Structure:
Molecular Structure of 22248-63-1 (2-[[(2R)-3-decanoyloxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium)
Formula: C18H38NO7P
Molecular Weight: 411.47
Synonyms: 2-[[(2R)-3-Decanoyloxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;1-Decanoyl-sn-glycero-3-phosphocholine;
PSA: 114.93000
LogP: 3.30920
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Specification

The 3,5,9-Trioxa-4-phosphanonadecan-1-aminium,4,7-dihydroxy-N,N,N-trimethyl-10-oxo-, inner salt, 4-oxide, (7R)- with CAS registry number of 22248-63-1 is also known as 2-[[(2R)-3-Decanoyloxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium. The systematic name is (2R)-3-(Decanoyloxy)-2-hydroxypropyl 2-(trimethylammonio)ethyl phosphate. In addition, the formula is C18H38NO7P and the molecular weight is 411.47. What's more, the suitable storage temperature is -20 °C.

Physical properties about 3,5,9-Trioxa-4-phosphanonadecan-1-aminium,4,7-dihydroxy-N,N,N-trimethyl-10-oxo-, inner salt, 4-oxide, (7R)- are: (1)ACD/LogD (pH 5.5): 0.25; (2)ACD/LogD (pH 7.4): 0.25; (3)ACD/BCF (pH 5.5): 1.28; (4)ACD/BCF (pH 7.4): 1.28; (5)ACD/KOC (pH 5.5): 61.36; (6)ACD/KOC (pH 7.4): 61.37; (7)#H bond acceptors: 8; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 19; (10)Polar Surface Area: 114.93Å2.

You can still convert the following datas into molecular structure:
1. SMILES: C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCCCC
2. InChI: InChI=1/C18H38NO7P/c1-5-6-7-8-9-10-11-12-18(21)24-15-17(20)16-26-27(22,23)25-14-13-19(2,3)4/h17,20H,5-16H2,1-4H3/t17-/m1/s1
3. InChIKey: SECPDKKEUKDCPG-QGZVFWFLBF
4. Std. InChI: InChI=1S/C18H38NO7P/c1-5-6-7-8-9-10-11-12-18(21)24-15-17(20)16-26-27(22,23)25-14-13-19(2,3)4/h17,20H,5-16H2,1-4H3/t17-/m1/s1
5. Std. InChIKey: SECPDKKEUKDCPG-QGZVFWFLSA-N