n-Tetradecyl phosphocholine-d42

Catalog	DGS869638982
CAS	869638-98-2
Synonyms	[2H42]-n-Tetradecyl phosphocholine
IUPAC Name	deuterio [1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-dotriacontadeuterio-1-[tris(trideuteriomethyl)azaniumyl]hexadecan-2-yl] phosphate
Molecular Weight	421.5
Molecular Formula	C19D42NO4P
InChI	InChI=1S/C19H42NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19(18-20(2,3)4)24-25(21,22)23/h19H,5-18H2,1-4H3,(H-,21,22,23)/i1D3,2D3,3D3,4D3,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2,13D2,14D2,15D2,16D2,17D2,18D2,19D/hD
InChI Key	XGFMLRJDOIKIFG-YNRVKULASA-N
Purity	≥90%
Solubility	≥1% (in water at 20 °C)
Aggregation Number	(H2O) ~ 108
Complexity	350
Critical Micelle Concentration	(H2O) ~ 0.12 mM (0.0051%)
Exact Mass	421.54876915
Formal Charge	0
Heavy Atom Count	25
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
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])C([2H])([2H])C([2H])([2H])C([2H])(C([2H])([2H])[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])OP(=O)([O-])O[2H]
Monoisotopic Mass	421.54876915
pH	4-9 (1% solution in water)
Rotatable Bond Count	17
Topological Polar Surface Area	69.6 Ų
XLogP3-AA	5.7