2-[(4-hexadecoxy-2-hydroxybutoxy)-hydroxyphosphanyl]oxyethyl-trimethylazanium

C25H55NO5P+ — CID 19866548

IUPAC2-[(4-hexadecoxy-2-hydroxybutoxy)-hydroxyphosphanyl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOCCC(O)COP(O)OCC[N+](C)(C)C
InChIInChI=1S/C25H55NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29-22-19-25(27)24-31-32(28)30-23-20-26(2,3)4/h25,27-28H,5-24H2,1-4H3/q+1
InChIKeyKDQDKCVTNXRJRK-UHFFFAOYSA-N
MW480.69 g/mol
LogP6.19
Rot. Bonds25

About 2-[(4-hexadecoxy-2-hydroxybutoxy)-hydroxyphosphanyl]oxyethyl-trimethylazanium

2-[(4-hexadecoxy-2-hydroxybutoxy)-hydroxyphosphanyl]oxyethyl-trimethylazanium (PubChem CID 19866548) has the molecular formula C25H55NO5P+ and a molecular weight of 480.69 g/mol. Its IUPAC name is 2-[(4-hexadecoxy-2-hydroxybutoxy)-hydroxyphosphanyl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[(4-hexadecoxy-2-hydroxybutoxy)-hydroxyphosphanyl]oxyethyl-trimethylazanium
PubChem CID19866548
Molecular FormulaC25H55NO5P+
Molecular Weight480.69 g/mol
Exact Mass480.38
IUPAC Name2-[(4-hexadecoxy-2-hydroxybutoxy)-hydroxyphosphanyl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOCCC(O)COP(O)OCC[N+](C)(C)C
InChIInChI=1S/C25H55NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29-22-19-25(27)24-31-32(28)30-23-20-26(2,3)4/h25,27-28H,5-24H2,1-4H3/q+1
InChIKeyKDQDKCVTNXRJRK-UHFFFAOYSA-N
XLogP6.19
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 56.19
H-Bond Donors ≤ 52
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

phosphorous acid;trimethyl(2-octadecoxyethyl)azanium
CID 174575298
1,4-dioctoxybutan-2-ol
CID 91047029
2-[(4-hexadecoxy-3-phenylmethoxybutoxy)-hydroxyphosphanyl]oxyethyl-trimethylazanium
CID 19866536
trimethyl(2-octoxyethyl)azanium bromide
CID 158985306
[2-hydroxy-3-(2-tetradecoxyethoxy)propyl]-trimethylazanium
CID 15825767
[3-(2-hexadecoxyethoxy)-2-hydroxypropyl]-trimethylazanium
CID 100925499
2-[(3-acetyloxy-4-hexadecoxybutan-2-yl)oxy-hydroxyphosphanyl]oxyethyl-trimethylazanium
CID 21242383
didecyl hydrogen phosphite
CID 14151265
(3-dodecoxy-2-hydroxypropyl)-trimethylazanium chloride
CID 86243846
(2-hydroxy-3-tetradecoxypropyl)-trimethylazanium chloride
CID 88503365
1-octadecoxyicosan-2-ol
CID 88758338
1-octoxydecan-2-ol
CID 57119039

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hexadecoxy-2-hydroxybutoxy)-hydroxyphosphanyl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[(4-hexadecoxy-2-hydroxybutoxy)-hydroxyphosphanyl]oxyethyl-trimethylazanium (CID 19866548) is 2-[(4-hexadecoxy-2-hydroxybutoxy)-hydroxyphosphanyl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[(4-hexadecoxy-2-hydroxybutoxy)-hydroxyphosphanyl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[(4-hexadecoxy-2-hydroxybutoxy)-hydroxyphosphanyl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCOCCC(O)COP(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[(4-hexadecoxy-2-hydroxybutoxy)-hydroxyphosphanyl]oxyethyl-trimethylazanium?
The InChIKey is KDQDKCVTNXRJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H55NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29-22-19-25(27)24-31-32(28)30-23-20-26(2,3)4/h25,27-28H,5-24H2,1-4H3/q+1.
What are the key properties of 2-[(4-hexadecoxy-2-hydroxybutoxy)-hydroxyphosphanyl]oxyethyl-trimethylazanium?
2-[(4-hexadecoxy-2-hydroxybutoxy)-hydroxyphosphanyl]oxyethyl-trimethylazanium has a molecular weight of 480.69 g/mol, XLogP of 6.19, 25 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hexadecoxy-2-hydroxybutoxy)-hydroxyphosphanyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 19866548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).