2-(dimethylazaniumyl)ethyl (3-dodecoxy-2-hydroxypropyl) phosphate

C19H42NO6P — CID 142548797

IUPAC2-(dimethylazaniumyl)ethyl (3-dodecoxy-2-hydroxypropyl) phosphate
SMILESCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[NH+](C)C
InChIInChI=1S/C19H42NO6P/c1-4-5-6-7-8-9-10-11-12-13-15-24-17-19(21)18-26-27(22,23)25-16-14-20(2)3/h19,21H,4-18H2,1-3H3,(H,22,23)
InChIKeyWXQLCYRHORCZBW-UHFFFAOYSA-N
MW411.52 g/mol
LogP1.93
Rot. Bonds20

About 2-(dimethylazaniumyl)ethyl (3-dodecoxy-2-hydroxypropyl) phosphate

2-(dimethylazaniumyl)ethyl (3-dodecoxy-2-hydroxypropyl) phosphate (PubChem CID 142548797) has the molecular formula C19H42NO6P and a molecular weight of 411.52 g/mol. Its IUPAC name is 2-(dimethylazaniumyl)ethyl (3-dodecoxy-2-hydroxypropyl) phosphate.

Molecular Properties

Compound Name2-(dimethylazaniumyl)ethyl (3-dodecoxy-2-hydroxypropyl) phosphate
PubChem CID142548797
Molecular FormulaC19H42NO6P
Molecular Weight411.52 g/mol
Exact Mass411.27
IUPAC Name2-(dimethylazaniumyl)ethyl (3-dodecoxy-2-hydroxypropyl) phosphate
SMILESCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[NH+](C)C
InChIInChI=1S/C19H42NO6P/c1-4-5-6-7-8-9-10-11-12-13-15-24-17-19(21)18-26-27(22,23)25-16-14-20(2)3/h19,21H,4-18H2,1-3H3,(H,22,23)
InChIKeyWXQLCYRHORCZBW-UHFFFAOYSA-N
XLogP1.93
TPSA92.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(3-hexadecoxy-2-hydroxypropyl) 6-(trimethylazaniumyl)hexyl phosphate
CID 14017161
(2-hydroxy-3-octadecoxypropoxy)-propan-2-ylphosphinate
CID 177097808
ethane;(3-heptadecoxy-2-hydroxypropyl) dihydrogen phosphate
CID 159833302
[1-[acetyl(methyl)amino]-3-octadecoxypropan-2-yl] 2-(dimethylazaniumyl)ethyl phosphate
CID 23313223
[(2R)-2-hydroxy-3-[(E)-octadec-4-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 177469489
[(2R)-2-hydroxy-3-octadec-3-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 163195465
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-icosoxypropyl] hydrogen phosphate
CID 52927460
2,3-dihydroxypropyl (2-hydroxy-3-icosoxypropyl) hydrogen phosphate
CID 75960345
(3-hexadecoxy-2-hydroxypropyl) phosphate;bis(2-hydroxyethyl(trimethyl)azanium)
CID 174936569
bis[2-(2-tridecoxyethoxy)ethyl] phosphate
CID 20977113
(2R)-1-hexoxy-3-[2-(2-hexoxyethoxy)ethoxy]propan-2-ol
CID 40535127
diicosyl phosphate
CID 21219883

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylazaniumyl)ethyl (3-dodecoxy-2-hydroxypropyl) phosphate?
The IUPAC name of 2-(dimethylazaniumyl)ethyl (3-dodecoxy-2-hydroxypropyl) phosphate (CID 142548797) is 2-(dimethylazaniumyl)ethyl (3-dodecoxy-2-hydroxypropyl) phosphate.
What is the SMILES notation for 2-(dimethylazaniumyl)ethyl (3-dodecoxy-2-hydroxypropyl) phosphate?
The canonical SMILES for 2-(dimethylazaniumyl)ethyl (3-dodecoxy-2-hydroxypropyl) phosphate is CCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[NH+](C)C.
What is the InChIKey of 2-(dimethylazaniumyl)ethyl (3-dodecoxy-2-hydroxypropyl) phosphate?
The InChIKey is WXQLCYRHORCZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H42NO6P/c1-4-5-6-7-8-9-10-11-12-13-15-24-17-19(21)18-26-27(22,23)25-16-14-20(2)3/h19,21H,4-18H2,1-3H3,(H,22,23).
What are the key properties of 2-(dimethylazaniumyl)ethyl (3-dodecoxy-2-hydroxypropyl) phosphate?
2-(dimethylazaniumyl)ethyl (3-dodecoxy-2-hydroxypropyl) phosphate has a molecular weight of 411.52 g/mol, XLogP of 1.93, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylazaniumyl)ethyl (3-dodecoxy-2-hydroxypropyl) phosphate is sourced from PubChem (CID 142548797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).