ethyl [3-oxo-1-(trimethylazaniumyl)tetradecan-2-yl] phosphate

C19H40NO5P — CID 172803699

IUPACethyl [3-oxo-1-(trimethylazaniumyl)tetradecan-2-yl] phosphate
SMILESCCCCCCCCCCCC(=O)C(C[N+](C)(C)C)OP(=O)([O-])OCC
InChIInChI=1S/C19H40NO5P/c1-6-8-9-10-11-12-13-14-15-16-18(21)19(17-20(3,4)5)25-26(22,23)24-7-2/h19H,6-17H2,1-5H3
InChIKeyRFFKIFWBYBRWAO-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.07
Rot. Bonds17

About ethyl [3-oxo-1-(trimethylazaniumyl)tetradecan-2-yl] phosphate

ethyl [3-oxo-1-(trimethylazaniumyl)tetradecan-2-yl] phosphate (PubChem CID 172803699) has the molecular formula C19H40NO5P and a molecular weight of 393.51 g/mol. Its IUPAC name is ethyl [3-oxo-1-(trimethylazaniumyl)tetradecan-2-yl] phosphate.

Molecular Properties

Compound Nameethyl [3-oxo-1-(trimethylazaniumyl)tetradecan-2-yl] phosphate
PubChem CID172803699
Molecular FormulaC19H40NO5P
Molecular Weight393.51 g/mol
Exact Mass393.26
IUPAC Nameethyl [3-oxo-1-(trimethylazaniumyl)tetradecan-2-yl] phosphate
SMILESCCCCCCCCCCCC(=O)C(C[N+](C)(C)C)OP(=O)([O-])OCC
InChIInChI=1S/C19H40NO5P/c1-6-8-9-10-11-12-13-14-15-16-18(21)19(17-20(3,4)5)25-26(22,23)24-7-2/h19H,6-17H2,1-5H3
InChIKeyRFFKIFWBYBRWAO-UHFFFAOYSA-N
XLogP4.07
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[2-[ethoxy(hydroxy)phosphoryl]oxy-3-oxohexadecyl]-trimethylazanium
CID 174747539
[(2R)-2-hydroperoxy-3-hydroxypropyl] [3-oxo-1-(trimethylazaniumyl)icosan-2-yl] phosphate
CID 172739721
[3-oxo-1-(trimethylazaniumyl)docosan-2-yl]oxyphosphanide
CID 175063853
[3-oxo-1-(trimethylazaniumyl)tetradecan-2-yl]oxyphosphanide
CID 174532261
[3-oxo-1-(trimethylazaniumyl)nonadecan-2-yl]oxyphosphanide
CID 175437106
[(2R)-2,3-dihydroxypropyl] [3,11-dioxo-1-(trimethylazaniumyl)undecan-2-yl] phosphate
CID 172861182
[(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] [3-oxo-1-(trimethylazaniumyl)octadecan-2-yl] phosphate
CID 175708864
[(21Z,24Z,27Z,30Z)-16-oxohexatriaconta-21,24,27,30-tetraen-17-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88547292
[2-[hydroxy-[(2R)-3-hydroxy-2-octadecanoyloxypropoxy]phosphoryl]oxy-3-oxohexadecyl]-trimethylazanium
CID 175708882
[2-[hydroxy-[(2R)-3-hydroxy-2-octadecanoyloxypropoxy]phosphoryl]oxy-3-oxooctadecyl]-trimethylazanium
CID 175708871
diethyl 8-oxotetradecan-7-yl phosphate
CID 15243695
[(2S)-2,3-dihydroxypropyl] octadecanoate;trimethyl-(3-oxo-2-phosphonooxyicosyl)azanium
CID 87403884

Frequently Asked Questions

What is the IUPAC name of ethyl [3-oxo-1-(trimethylazaniumyl)tetradecan-2-yl] phosphate?
The IUPAC name of ethyl [3-oxo-1-(trimethylazaniumyl)tetradecan-2-yl] phosphate (CID 172803699) is ethyl [3-oxo-1-(trimethylazaniumyl)tetradecan-2-yl] phosphate.
What is the SMILES notation for ethyl [3-oxo-1-(trimethylazaniumyl)tetradecan-2-yl] phosphate?
The canonical SMILES for ethyl [3-oxo-1-(trimethylazaniumyl)tetradecan-2-yl] phosphate is CCCCCCCCCCCC(=O)C(C[N+](C)(C)C)OP(=O)([O-])OCC.
What is the InChIKey of ethyl [3-oxo-1-(trimethylazaniumyl)tetradecan-2-yl] phosphate?
The InChIKey is RFFKIFWBYBRWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40NO5P/c1-6-8-9-10-11-12-13-14-15-16-18(21)19(17-20(3,4)5)25-26(22,23)24-7-2/h19H,6-17H2,1-5H3.
What are the key properties of ethyl [3-oxo-1-(trimethylazaniumyl)tetradecan-2-yl] phosphate?
ethyl [3-oxo-1-(trimethylazaniumyl)tetradecan-2-yl] phosphate has a molecular weight of 393.51 g/mol, XLogP of 4.07, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [3-oxo-1-(trimethylazaniumyl)tetradecan-2-yl] phosphate is sourced from PubChem (CID 172803699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).