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3355-27-9 molecular structure
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(2-{[2,3-bis(pentadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

ChemBase ID: 131135
Molecular Formular: C38H76NO8P
Molecular Mass: 705.985701
Monoisotopic Mass: 705.53085503
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC
Canonical SMILES:
CCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-]
InChI:
InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39(3,4)5)47-38(41)31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3
InChIKey:
LJARBVLDSOWRJT-UHFFFAOYSA-N

Cite this record

CBID:131135 http://www.chembase.cn/molecule-131135.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-{[2,3-bis(pentadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
IUPAC Traditional name
(2-{[2,3-bis(pentadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
Synonyms
L-α-Phosphatidylcholine, dipentadecanoyl
1,2-Dipentadecanoyl-sn-glycero-3-phosphocholine
CAS Number
3355-27-9
MDL Number
MFCD00063522
PubChem SID
162225413
24898836
PubChem CID
9961747

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P7285 external link Add to cart Please log in.
Data Source Data ID
PubChem 9961747 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8550572  H Acceptors
H Donor LogD (pH = 5.5) 9.248163 
LogD (pH = 7.4) 9.248259  Log P 7.224659 
Molar Refractivity 206.6631 cm3 Polarizability 78.708824 Å3
Polar Surface Area 111.19 Å2 Rotatable Bonds 38 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product 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
Storage Temperature
-20°C expand Show data source
Purity
~99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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