[2-[hexadecanoyl(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium

C21H43NO3P+ — CID 172687979

IUPAC[2-[hexadecanoyl(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)P(O)C(=O)C[N+](C)(C)C
InChIInChI=1S/C21H43NO3P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)26(25)21(24)19-22(2,3)4/h25H,5-19H2,1-4H3/q+1
InChIKeyCPDXHLZRMVKYLI-UHFFFAOYSA-N
MW388.55 g/mol
LogP5.62
Rot. Bonds18

About [2-[hexadecanoyl(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium

[2-[hexadecanoyl(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium (PubChem CID 172687979) has the molecular formula C21H43NO3P+ and a molecular weight of 388.55 g/mol. Its IUPAC name is [2-[hexadecanoyl(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium.

Molecular Properties

Compound Name[2-[hexadecanoyl(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium
PubChem CID172687979
Molecular FormulaC21H43NO3P+
Molecular Weight388.55 g/mol
Exact Mass388.30
IUPAC Name[2-[hexadecanoyl(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)P(O)C(=O)C[N+](C)(C)C
InChIInChI=1S/C21H43NO3P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)26(25)21(24)19-22(2,3)4/h25H,5-19H2,1-4H3/q+1
InChIKeyCPDXHLZRMVKYLI-UHFFFAOYSA-N
XLogP5.62
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

[2-[hydroxy(nonyl)phosphanyl]-2-oxoethyl]-trimethylazanium
CID 154436758
hexadecanoate;2-(trimethylazaniumyl)acetate
CID 22242455
di(dodecanoyl)-dimethylazanium
CID 46207720
carboxymethyl(trimethyl)azanium;hexadecanoate
CID 127262286
[2-[2-(dodecanoylamino)ethylamino]-2-oxoethyl]-trimethylazanium
CID 23556532
decanoic acid;phosphorous acid
CID 158036968
CID 87085873
CID 87085873
CID 131879408
CID 131879408
hexadecanoate;tetramethylazanium
CID 14251637
nonatriacontane-8,29-dione
CID 150237018
nonadecan-7-one
CID 12913434
pentadecan-8-one
CID 13162

Frequently Asked Questions

What is the IUPAC name of [2-[hexadecanoyl(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium?
The IUPAC name of [2-[hexadecanoyl(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium (CID 172687979) is [2-[hexadecanoyl(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium.
What is the SMILES notation for [2-[hexadecanoyl(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium?
The canonical SMILES for [2-[hexadecanoyl(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium is CCCCCCCCCCCCCCCC(=O)P(O)C(=O)C[N+](C)(C)C.
What is the InChIKey of [2-[hexadecanoyl(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium?
The InChIKey is CPDXHLZRMVKYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43NO3P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)26(25)21(24)19-22(2,3)4/h25H,5-19H2,1-4H3/q+1.
What are the key properties of [2-[hexadecanoyl(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium?
[2-[hexadecanoyl(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium has a molecular weight of 388.55 g/mol, XLogP of 5.62, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[hexadecanoyl(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium is sourced from PubChem (CID 172687979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).