[2-[ethoxy(hydroxy)phosphoryl]oxy-3-oxohexadecyl]-trimethylazanium

C21H45NO5P+ — CID 174747539

IUPAC[2-[ethoxy(hydroxy)phosphoryl]oxy-3-oxohexadecyl]-trimethylazanium
SMILESCCCCCCCCCCCCCC(=O)C(C[N+](C)(C)C)OP(=O)(O)OCC
InChIInChI=1S/C21H44NO5P/c1-6-8-9-10-11-12-13-14-15-16-17-18-20(23)21(19-22(3,4)5)27-28(24,25)26-7-2/h21H,6-19H2,1-5H3/p+1
InChIKeyGUIWMQOTEFGPOP-UHFFFAOYSA-O
MW422.57 g/mol
LogP5.48
Rot. Bonds19

About [2-[ethoxy(hydroxy)phosphoryl]oxy-3-oxohexadecyl]-trimethylazanium

[2-[ethoxy(hydroxy)phosphoryl]oxy-3-oxohexadecyl]-trimethylazanium (PubChem CID 174747539) has the molecular formula C21H45NO5P+ and a molecular weight of 422.57 g/mol. Its IUPAC name is [2-[ethoxy(hydroxy)phosphoryl]oxy-3-oxohexadecyl]-trimethylazanium.

Molecular Properties

Compound Name[2-[ethoxy(hydroxy)phosphoryl]oxy-3-oxohexadecyl]-trimethylazanium
PubChem CID174747539
Molecular FormulaC21H45NO5P+
Molecular Weight422.57 g/mol
Exact Mass422.30
IUPAC Name[2-[ethoxy(hydroxy)phosphoryl]oxy-3-oxohexadecyl]-trimethylazanium
SMILESCCCCCCCCCCCCCC(=O)C(C[N+](C)(C)C)OP(=O)(O)OCC
InChIInChI=1S/C21H44NO5P/c1-6-8-9-10-11-12-13-14-15-16-17-18-20(23)21(19-22(3,4)5)27-28(24,25)26-7-2/h21H,6-19H2,1-5H3/p+1
InChIKeyGUIWMQOTEFGPOP-UHFFFAOYSA-O
XLogP5.48
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

ethyl [3-oxo-1-(trimethylazaniumyl)tetradecan-2-yl] phosphate
CID 172803699
[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
[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-hydroperoxy-3-hydroxypropyl] [3-oxo-1-(trimethylazaniumyl)icosan-2-yl] phosphate
CID 172739721
[(2S)-2,3-dihydroxypropyl] octadecanoate;trimethyl-(3-oxo-2-phosphonooxyicosyl)azanium
CID 87403884
[2-[hydroxy-[(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxy-3-oxoicosyl]-trimethylazanium
CID 175708873
diethyl 8-oxotetradecan-7-yl phosphate
CID 15243695
[2-[hydroxy-[(2R)-2-hydroxy-3-octadecanoyloxypropoxy]phosphoryl]oxy-3-oxo-4-propylundecyl]-trimethylazanium
CID 152751072
2-[ethoxy(hydroxy)phosphoryl]oxybutyl-trimethylazanium
CID 150212741

Frequently Asked Questions

What is the IUPAC name of [2-[ethoxy(hydroxy)phosphoryl]oxy-3-oxohexadecyl]-trimethylazanium?
The IUPAC name of [2-[ethoxy(hydroxy)phosphoryl]oxy-3-oxohexadecyl]-trimethylazanium (CID 174747539) is [2-[ethoxy(hydroxy)phosphoryl]oxy-3-oxohexadecyl]-trimethylazanium.
What is the SMILES notation for [2-[ethoxy(hydroxy)phosphoryl]oxy-3-oxohexadecyl]-trimethylazanium?
The canonical SMILES for [2-[ethoxy(hydroxy)phosphoryl]oxy-3-oxohexadecyl]-trimethylazanium is CCCCCCCCCCCCCC(=O)C(C[N+](C)(C)C)OP(=O)(O)OCC.
What is the InChIKey of [2-[ethoxy(hydroxy)phosphoryl]oxy-3-oxohexadecyl]-trimethylazanium?
The InChIKey is GUIWMQOTEFGPOP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H44NO5P/c1-6-8-9-10-11-12-13-14-15-16-17-18-20(23)21(19-22(3,4)5)27-28(24,25)26-7-2/h21H,6-19H2,1-5H3/p+1.
What are the key properties of [2-[ethoxy(hydroxy)phosphoryl]oxy-3-oxohexadecyl]-trimethylazanium?
[2-[ethoxy(hydroxy)phosphoryl]oxy-3-oxohexadecyl]-trimethylazanium has a molecular weight of 422.57 g/mol, XLogP of 5.48, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethoxy(hydroxy)phosphoryl]oxy-3-oxohexadecyl]-trimethylazanium is sourced from PubChem (CID 174747539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).