Dodecylphosphocholine-d38

Catalog	DGS130890787
CAS	130890-78-7
Structure
Synonyms	2-[[(Dodecyl-d25-oxy)hydroxyphosphinyl]oxy]-N,N,N-tri(methyl-d3)-ethan-1,1,2,2-d4-aminium, inner salt; n-Dodecylphosphocholine-d38
IUPAC Name	1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosadeuteriododecyl [1,1,2,2-tetradeuterio-2-[tris(trideuteriomethyl)azaniumyl]ethyl] phosphate
Molecular Weight	389.7
Molecular Formula	C17D38NO4P
InChI	InChI=1S/C17H38NO4P/c1-5-6-7-8-9-10-11-12-13-14-16-21-23(19,20)22-17-15-18(2,3)4/h5-17H2,1-4H3/i1D3,2D3,3D3,4D3,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2,13D2,14D2,15D2,16D2,17D2
InChI Key	QBHFVMDLPTZDOI-DHIOKLJKSA-N
Melting Point	247-249 °C (lit.)
Purity	≥99%
Solubility	DMF: 16 mg/mL; DMSO: 16 mg/mL; Ethanol: 15 mg/mL; PBS (pH 7.2): 25 mg/mL
Appearance	A crystalline solid
Aggregation Number	(H2O) ~ 54
Complexity	310
Critical Micelle Concentration	(H2O) ~ 1.5 mM (0.047%)
Exact Mass	389.49236204
Formal Charge	0
Heavy Atom Count	23
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isomeric SMILES	[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])OP(=O)([O-])OC([2H])([2H])C([2H])([2H])[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
Monoisotopic Mass	389.49236204
pH	4-9 (1% solution in water)
Rotatable Bond Count	16
Shipping	Room temperature
Stability	≥2 years
Storage Conditions	-20 °C
Topological Polar Surface Area	58.6 Ų
XLogP3-AA	4.5