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156825-89-7 molecular structure
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octadecyl 2-(trimethylphosphaniumyl)ethyl phosphate

ChemBase ID: 154604
Molecular Formular: C23H50O4P2
Molecular Mass: 452.588222
Monoisotopic Mass: 452.31843334
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[P+](C)(C)C
Canonical SMILES:
CCCCCCCCCCCCCCCCCCOP(=O)(OCC[P+](C)(C)C)[O-]
InChI:
InChI=1S/C23H50O4P2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-29(24,25)27-22-23-28(2,3)4/h5-23H2,1-4H3
InChIKey:
LKRUUBNORFYVBG-UHFFFAOYSA-N

Cite this record

CBID:154604 http://www.chembase.cn/molecule-154604.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
octadecyl 2-(trimethylphosphaniumyl)ethyl phosphate
IUPAC Traditional name
octadecyl 2-(trimethylphosphaniumyl)ethyl phosphate
Synonyms
Octadecyl-[2-(trimethylphosphonio)-ethyl]-phosphat
Octadecylphosphophosphoniumcholine
CAS Number
156825-89-7
MDL Number
MFCD00672494
Beilstein Number
7143715
PubChem SID
162248742
PubChem CID
10434026

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
44700 external link Add to cart Please log in.
Data Source Data ID
PubChem 10434026 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.9081326  H Acceptors
H Donor LogD (pH = 5.5) 5.193322 
LogD (pH = 7.4) 5.1680956  Log P 7.5441628 
Molar Refractivity 126.413 cm3 Polarizability 51.162823 Å3
Polar Surface Area 58.59 Å2 Rotatable Bonds 22 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥98.0% (TLC) expand Show data source
Empirical Formula (Hill Notation)
C23H50O4P2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 44700 external link
Application
Antitumor phospholipid, cytotoxic activity on carcinoma cell cultures1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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