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6865-14-1 molecular structure
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[3-carboxy-2-(hexadecanoyloxy)propyl]trimethylazanium chloride

ChemBase ID: 132611
Molecular Formular: C23H46ClNO4
Molecular Mass: 436.06864
Monoisotopic Mass: 435.31153664
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-]
Canonical SMILES:
CCCCCCCCCCCCCCCC(=O)OC(C[N+](C)(C)C)CC(=O)O.[Cl-]
InChI:
InChI=1S/C23H45NO4.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4;/h21H,5-20H2,1-4H3;1H
InChIKey:
GAMKNLFIHBMGQT-UHFFFAOYSA-N

Cite this record

CBID:132611 http://www.chembase.cn/molecule-132611.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-carboxy-2-(hexadecanoyloxy)propyl]trimethylazanium chloride
IUPAC Traditional name
[3-carboxy-2-(hexadecanoyloxy)propyl]trimethylazanium chloride
Synonyms
Palmitoyl-DL-carnitine chloride
CAS Number
6865-14-1
MDL Number
MFCD00063481
PubChem SID
162226888
24278634
PubChem CID
363417

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P4509 external link Add to cart Please log in.
Data Source Data ID
PubChem 363417 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.216764  H Acceptors
H Donor LogD (pH = 5.5) 2.7858472 
LogD (pH = 7.4) 2.8038437  Log P 2.0335479 
Molar Refractivity 126.2396 cm3 Polarizability 45.82777 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds 20 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Solubility
H2O: soluble25 mg/mL (with heat or sonication) expand Show data source
Apperance
white powder expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P4509 external link
Biochem/physiol Actions
Long-chain acylcarnitine and well-known intermediate in mitochondrial fatty acid oxidation. Modifies myocardial levels of high-energy phosphates and free fatty acids in the heart. Increases erythroid colony formation in culture. Reduces surface negative charge of erythrocytes and myocytes. Reported to affect currents and inhibit endothelium-dependent relaxation induced by acetylcholine and substance P in a dose dependent manner by suppressing the intracellular calcium signal transduction in endothelial cells.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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