(2-hexadecanoyl-4-oxononadecyl)-trimethylazanium

C38H76NO2+ — CID 19378411

IUPAC(2-hexadecanoyl-4-oxononadecyl)-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)CC(C[N+](C)(C)C)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C38H76NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37(40)34-36(35-39(3,4)5)38(41)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3/q+1
InChIKeyKCDAQJKXWALMMY-UHFFFAOYSA-N
MW579.03 g/mol
LogP11.80
Rot. Bonds33

About (2-hexadecanoyl-4-oxononadecyl)-trimethylazanium

(2-hexadecanoyl-4-oxononadecyl)-trimethylazanium (PubChem CID 19378411) has the molecular formula C38H76NO2+ and a molecular weight of 579.03 g/mol. Its IUPAC name is (2-hexadecanoyl-4-oxononadecyl)-trimethylazanium.

Molecular Properties

Compound Name(2-hexadecanoyl-4-oxononadecyl)-trimethylazanium
PubChem CID19378411
Molecular FormulaC38H76NO2+
Molecular Weight579.03 g/mol
Exact Mass578.59
IUPAC Name(2-hexadecanoyl-4-oxononadecyl)-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)CC(C[N+](C)(C)C)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C38H76NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37(40)34-36(35-39(3,4)5)38(41)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3/q+1
InChIKeyKCDAQJKXWALMMY-UHFFFAOYSA-N
XLogP11.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.03
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[hydroxy-(2-octadecanoyl-4-oxohenicosoxy)phosphoryl]oxyethyl-trimethylazanium
CID 101150286
(2-hydroxy-3-oxohexadecyl)-trimethylazanium chloride
CID 118293432
15-methyltriacontane-14,17-dione
CID 57233805
(2-hydroxy-3-oxooctyl)-trimethylazanium
CID 23183496
15-[[2,2-dihydroxyethyl(methyl)amino]methyl]triacontane-14,17-dione
CID 87572258
19-aminooctatriacontane-18,21-dione
CID 163964320
1-[3-[2-(3-butyloxiran-2-yl)ethyl]oxiran-2-yl]-19-(3-octyloxiran-2-yl)-10-[8-(3-octyloxiran-2-yl)octanoyl]nonadecane-8,12-dione
CID 123302466
3-pentyltridecane-2,5-dione
CID 54152418
2-methylhexadecan-4-one
CID 63411798
[3-oxo-1-(trimethylazaniumyl)docosan-2-yl]oxyphosphanide
CID 175063853
[3-oxo-1-(trimethylazaniumyl)tetradecan-2-yl]oxyphosphanide
CID 174532261
[3-oxo-1-(trimethylazaniumyl)nonadecan-2-yl]oxyphosphanide
CID 175437106

Frequently Asked Questions

What is the IUPAC name of (2-hexadecanoyl-4-oxononadecyl)-trimethylazanium?
The IUPAC name of (2-hexadecanoyl-4-oxononadecyl)-trimethylazanium (CID 19378411) is (2-hexadecanoyl-4-oxononadecyl)-trimethylazanium.
What is the SMILES notation for (2-hexadecanoyl-4-oxononadecyl)-trimethylazanium?
The canonical SMILES for (2-hexadecanoyl-4-oxononadecyl)-trimethylazanium is CCCCCCCCCCCCCCCC(=O)CC(C[N+](C)(C)C)C(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of (2-hexadecanoyl-4-oxononadecyl)-trimethylazanium?
The InChIKey is KCDAQJKXWALMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H76NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37(40)34-36(35-39(3,4)5)38(41)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3/q+1.
What are the key properties of (2-hexadecanoyl-4-oxononadecyl)-trimethylazanium?
(2-hexadecanoyl-4-oxononadecyl)-trimethylazanium has a molecular weight of 579.03 g/mol, XLogP of 11.80, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hexadecanoyl-4-oxononadecyl)-trimethylazanium is sourced from PubChem (CID 19378411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).