[3-oxo-1-(trimethylazaniumyl)docosa-7,10,13,16-tetraen-2-yl]oxyphosphanide

C25H44NO2P — CID 173240501

IUPAC[3-oxo-1-(trimethylazaniumyl)docosa-7,10,13,16-tetraen-2-yl]oxyphosphanide
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(=O)C(C[N+](C)(C)C)O[PH-]
InChIInChI=1S/C25H44NO2P/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/h9-10,12-13,15-16,18-19,25,29H,5-8,11,14,17,20-23H2,1-4H3
InChIKeyKPZFBMVOKNTZQY-UHFFFAOYSA-N
MW421.61 g/mol
LogP6.85
Rot. Bonds18

About [3-oxo-1-(trimethylazaniumyl)docosa-7,10,13,16-tetraen-2-yl]oxyphosphanide

[3-oxo-1-(trimethylazaniumyl)docosa-7,10,13,16-tetraen-2-yl]oxyphosphanide (PubChem CID 173240501) has the molecular formula C25H44NO2P and a molecular weight of 421.61 g/mol. Its IUPAC name is [3-oxo-1-(trimethylazaniumyl)docosa-7,10,13,16-tetraen-2-yl]oxyphosphanide.

Molecular Properties

Compound Name[3-oxo-1-(trimethylazaniumyl)docosa-7,10,13,16-tetraen-2-yl]oxyphosphanide
PubChem CID173240501
Molecular FormulaC25H44NO2P
Molecular Weight421.61 g/mol
Exact Mass421.31
IUPAC Name[3-oxo-1-(trimethylazaniumyl)docosa-7,10,13,16-tetraen-2-yl]oxyphosphanide
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(=O)C(C[N+](C)(C)C)O[PH-]
InChIInChI=1S/C25H44NO2P/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/h9-10,12-13,15-16,18-19,25,29H,5-8,11,14,17,20-23H2,1-4H3
InChIKeyKPZFBMVOKNTZQY-UHFFFAOYSA-N
XLogP6.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.61
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[hydroxy-[(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxy-3-oxoicosyl]-trimethylazanium
CID 175708873
[(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
[(Z)-2-(2,3-dihydroxypropoxy)-3-oxoicos-11-enyl]-trimethylazanium
CID 174533602
[(21Z,24Z,27Z,30Z)-16-oxohexatriaconta-21,24,27,30-tetraen-17-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88547292
(7Z,11Z,15Z,19Z)-2-methylpentacosa-7,11,15,19-tetraen-3-one
CID 140679119
1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 141440294
icosa-5,8,11,14-tetraenoyl icosa-5,8,11,14-tetraeneperoxoate
CID 54235678
[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
CID 14636330
(7Z,10Z,13Z,16Z)-2-(2-aminoethyl)-3-oxodocosa-7,10,13,16-tetraenoic acid
CID 138403062
hydrogen peroxide;icosa-5,8,11,14-tetraenoic acid
CID 173088002

Frequently Asked Questions

What is the IUPAC name of [3-oxo-1-(trimethylazaniumyl)docosa-7,10,13,16-tetraen-2-yl]oxyphosphanide?
The IUPAC name of [3-oxo-1-(trimethylazaniumyl)docosa-7,10,13,16-tetraen-2-yl]oxyphosphanide (CID 173240501) is [3-oxo-1-(trimethylazaniumyl)docosa-7,10,13,16-tetraen-2-yl]oxyphosphanide.
What is the SMILES notation for [3-oxo-1-(trimethylazaniumyl)docosa-7,10,13,16-tetraen-2-yl]oxyphosphanide?
The canonical SMILES for [3-oxo-1-(trimethylazaniumyl)docosa-7,10,13,16-tetraen-2-yl]oxyphosphanide is CCCCCC=CCC=CCC=CCC=CCCCC(=O)C(C[N+](C)(C)C)O[PH-].
What is the InChIKey of [3-oxo-1-(trimethylazaniumyl)docosa-7,10,13,16-tetraen-2-yl]oxyphosphanide?
The InChIKey is KPZFBMVOKNTZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44NO2P/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/h9-10,12-13,15-16,18-19,25,29H,5-8,11,14,17,20-23H2,1-4H3.
What are the key properties of [3-oxo-1-(trimethylazaniumyl)docosa-7,10,13,16-tetraen-2-yl]oxyphosphanide?
[3-oxo-1-(trimethylazaniumyl)docosa-7,10,13,16-tetraen-2-yl]oxyphosphanide has a molecular weight of 421.61 g/mol, XLogP of 6.85, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-1-(trimethylazaniumyl)docosa-7,10,13,16-tetraen-2-yl]oxyphosphanide is sourced from PubChem (CID 173240501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).