[3-oxo-1-(trimethylazaniumyl)docosan-2-yl]oxyphosphanide

C25H52NO2P — CID 175063853

IUPAC[3-oxo-1-(trimethylazaniumyl)docosan-2-yl]oxyphosphanide
SMILESCCCCCCCCCCCCCCCCCCCC(=O)C(C[N+](C)(C)C)O[PH-]
InChIInChI=1S/C25H52NO2P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(27)25(28-29)23-26(2,3)4/h25,29H,5-23H2,1-4H3
InChIKeyJPUAQWVAGDOJBA-UHFFFAOYSA-N
MW429.67 g/mol
LogP7.75
Rot. Bonds22

About [3-oxo-1-(trimethylazaniumyl)docosan-2-yl]oxyphosphanide

[3-oxo-1-(trimethylazaniumyl)docosan-2-yl]oxyphosphanide (PubChem CID 175063853) has the molecular formula C25H52NO2P and a molecular weight of 429.67 g/mol. Its IUPAC name is [3-oxo-1-(trimethylazaniumyl)docosan-2-yl]oxyphosphanide.

Molecular Properties

Compound Name[3-oxo-1-(trimethylazaniumyl)docosan-2-yl]oxyphosphanide
PubChem CID175063853
Molecular FormulaC25H52NO2P
Molecular Weight429.67 g/mol
Exact Mass429.37
IUPAC Name[3-oxo-1-(trimethylazaniumyl)docosan-2-yl]oxyphosphanide
SMILESCCCCCCCCCCCCCCCCCCCC(=O)C(C[N+](C)(C)C)O[PH-]
InChIInChI=1S/C25H52NO2P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(27)25(28-29)23-26(2,3)4/h25,29H,5-23H2,1-4H3
InChIKeyJPUAQWVAGDOJBA-UHFFFAOYSA-N
XLogP7.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.67
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

[3-oxo-1-(trimethylazaniumyl)tetradecan-2-yl]oxyphosphanide
CID 174532261
[3-oxo-1-(trimethylazaniumyl)nonadecan-2-yl]oxyphosphanide
CID 175437106
[2-[ethoxy(hydroxy)phosphoryl]oxy-3-oxohexadecyl]-trimethylazanium
CID 174747539
ethyl [3-oxo-1-(trimethylazaniumyl)tetradecan-2-yl] phosphate
CID 172803699
(2-hydroxy-3-oxohexadecyl)-trimethylazanium chloride
CID 118293432
(2-hydroxy-3-oxooctyl)-trimethylazanium
CID 23183496
[(2R)-2-hydroperoxy-3-hydroxypropyl] [3-oxo-1-(trimethylazaniumyl)icosan-2-yl] phosphate
CID 172739721
[(Z)-2-(2,3-dihydroxypropoxy)-3-oxoicos-11-enyl]-trimethylazanium
CID 174533602
(2-hexadecanoyl-4-oxononadecyl)-trimethylazanium
CID 19378411
[2-[hydroxy-[(2R)-3-hydroxy-2-octadecanoyloxypropoxy]phosphoryl]oxy-3-oxooctadecyl]-trimethylazanium
CID 175708871
[2-[hydroxy-[(2R)-3-hydroxy-2-octadecanoyloxypropoxy]phosphoryl]oxy-3-oxohexadecyl]-trimethylazanium
CID 175708882
2-methylhexadecan-3-one
CID 58030381

Frequently Asked Questions

What is the IUPAC name of [3-oxo-1-(trimethylazaniumyl)docosan-2-yl]oxyphosphanide?
The IUPAC name of [3-oxo-1-(trimethylazaniumyl)docosan-2-yl]oxyphosphanide (CID 175063853) is [3-oxo-1-(trimethylazaniumyl)docosan-2-yl]oxyphosphanide.
What is the SMILES notation for [3-oxo-1-(trimethylazaniumyl)docosan-2-yl]oxyphosphanide?
The canonical SMILES for [3-oxo-1-(trimethylazaniumyl)docosan-2-yl]oxyphosphanide is CCCCCCCCCCCCCCCCCCCC(=O)C(C[N+](C)(C)C)O[PH-].
What is the InChIKey of [3-oxo-1-(trimethylazaniumyl)docosan-2-yl]oxyphosphanide?
The InChIKey is JPUAQWVAGDOJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52NO2P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(27)25(28-29)23-26(2,3)4/h25,29H,5-23H2,1-4H3.
What are the key properties of [3-oxo-1-(trimethylazaniumyl)docosan-2-yl]oxyphosphanide?
[3-oxo-1-(trimethylazaniumyl)docosan-2-yl]oxyphosphanide has a molecular weight of 429.67 g/mol, XLogP of 7.75, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-1-(trimethylazaniumyl)docosan-2-yl]oxyphosphanide is sourced from PubChem (CID 175063853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).