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7023-03-2 molecular structure
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[3-carboxy-2-(dodecanoyloxy)propyl]trimethylazanium chloride

ChemBase ID: 132020
Molecular Formular: C19H38ClNO4
Molecular Mass: 379.96232
Monoisotopic Mass: 379.24893638
SMILES and InChIs

SMILES:
CCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-]
Canonical SMILES:
CCCCCCCCCCCC(=O)OC(C[N+](C)(C)C)CC(=O)O.[Cl-]
InChI:
InChI=1S/C19H37NO4.ClH/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4;/h17H,5-16H2,1-4H3;1H
InChIKey:
PDBBUDRTWRVCFN-UHFFFAOYSA-N

Cite this record

CBID:132020 http://www.chembase.cn/molecule-132020.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-carboxy-2-(dodecanoyloxy)propyl]trimethylazanium chloride
IUPAC Traditional name
[3-carboxy-2-(dodecanoyloxy)propyl]trimethylazanium chloride
Synonyms
DL-Lauroylcarnitine chloride
CAS Number
7023-03-2
MDL Number
MFCD00063478
PubChem SID
24896334
162226297
PubChem CID
177509

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 177509 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.216764  H Acceptors
H Donor LogD (pH = 5.5) 1.0075725 
LogD (pH = 7.4) 1.0255692  Log P 0.2552732 
Molar Refractivity 107.8356 cm3 Polarizability 38.467186 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds 16 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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