1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]octadecan-1-olate

C23H48NO2P — CID 87377612

IUPAC1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]octadecan-1-olate
SMILESCCCCCCCCCCCCCCCCC/C([O-])=P/OCC[N+](C)(C)C
InChIInChI=1S/C23H48NO2P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)27-26-22-21-24(2,3)4/h5-22H2,1-4H3
InChIKeyARSCEZWNJRABHY-UHFFFAOYSA-N
MW401.62 g/mol
LogP6.32
Rot. Bonds20

About 1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]octadecan-1-olate

1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]octadecan-1-olate (PubChem CID 87377612) has the molecular formula C23H48NO2P and a molecular weight of 401.62 g/mol. Its IUPAC name is 1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]octadecan-1-olate.

Molecular Properties

Compound Name1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]octadecan-1-olate
PubChem CID87377612
Molecular FormulaC23H48NO2P
Molecular Weight401.62 g/mol
Exact Mass401.34
IUPAC Name1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]octadecan-1-olate
SMILESCCCCCCCCCCCCCCCCC/C([O-])=P/OCC[N+](C)(C)C
InChIInChI=1S/C23H48NO2P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)27-26-22-21-24(2,3)4/h5-22H2,1-4H3
InChIKeyARSCEZWNJRABHY-UHFFFAOYSA-N
XLogP6.32
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.62
LogP ≤ 56.32
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

(Z)-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]hexadec-9-en-1-olate
CID 175029891
19-oxo-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]dotriacont-9-en-1-olate
CID 173057459
2-tetradecanoyl-1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]octadecan-1-olate
CID 87112458
trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide
CID 133108690
hexanoate;trimethyl(nonyl)azanium
CID 139992279
3-dodecanoyloxypropyl(trimethyl)azanium
CID 11111693
2-icosanoylperoxyethyl(trimethyl)azanium
CID 56989378
hexadecanoate;2-methoxysulfonyloxyethyl(trimethyl)azanium
CID 87410901
bis(trimethyl(tetradecyl)azanium);carbonate
CID 118467100
bis(hexadecyl(trimethyl)azanium);carbonate
CID 15617077
2-(2-hexadecanoyloxyethoxy)ethyl-trimethylazanium
CID 3670521
(6-dodecoxy-6-oxohexyl)-trimethylazanium iodide
CID 156812733

Frequently Asked Questions

What is the IUPAC name of 1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]octadecan-1-olate?
The IUPAC name of 1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]octadecan-1-olate (CID 87377612) is 1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]octadecan-1-olate.
What is the SMILES notation for 1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]octadecan-1-olate?
The canonical SMILES for 1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]octadecan-1-olate is CCCCCCCCCCCCCCCCC/C([O-])=P/OCC[N+](C)(C)C.
What is the InChIKey of 1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]octadecan-1-olate?
The InChIKey is ARSCEZWNJRABHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48NO2P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)27-26-22-21-24(2,3)4/h5-22H2,1-4H3.
What are the key properties of 1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]octadecan-1-olate?
1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]octadecan-1-olate has a molecular weight of 401.62 g/mol, XLogP of 6.32, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trimethylazaniumyl)ethoxyphosphanylidene]octadecan-1-olate is sourced from PubChem (CID 87377612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).