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92605-64-6 molecular structure
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[(2R)-2,3-bis(hexadecanoyloxy)propoxy]({2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]ethoxy})phosphinic acid

ChemBase ID: 156471
Molecular Formular: C43H75N4O11P
Molecular Mass: 855.049561
Monoisotopic Mass: 854.51699587
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNc1ccc(c2c1non2)[N+](=O)[O-])OC(=O)CCCCCCCCCCCCCCC
Canonical SMILES:
CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCNc1ccc(c2c1non2)[N+](=O)[O-])O
InChI:
InChI=1S/C43H75N4O11P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-40(48)54-35-37(57-41(49)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-56-59(52,53)55-34-33-44-38-31-32-39(47(50)51)43-42(38)45-58-46-43/h31-32,37,44H,3-30,33-36H2,1-2H3,(H,52,53)/t37-/m1/s1
InChIKey:
ODWMPKRLTCWGFP-DIPNUNPCSA-N

Cite this record

CBID:156471 http://www.chembase.cn/molecule-156471.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R)-2,3-bis(hexadecanoyloxy)propoxy]({2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]ethoxy})phosphinic acid
IUPAC Traditional name
(2R)-2,3-bis(hexadecanoyloxy)propoxy(2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]ethoxy)phosphinic acid
Synonyms
2(R),3-dipalmitoylglycero-1 -phospho-N-(7-nitro-2,1,3-benzoxadiazo1-4-y1)ethanolamine
L-β,γ-Dipalmitoyl-α-cephaline, 7-nitrobenzofurazan-labeled
N-(7-Nitro-benzofurazan-4-yl)-1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine
N-(7-Nitrobenzofurazan-4-yl)-1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine
N-NBD-Dipalmitoyl-L-α-Phosphatidylethanolamine
NBD-PE
Phosphatidylethanolamine 16:0, NBD-labeled
1,2-Dipalmitoyl-sn-glycero-3-phosphoethanolamine, 7-nitrobenzofurazan-labeled
CAS Number
92605-64-6
MDL Number
MFCD06798167
PubChem SID
24847409
162250609
PubChem CID
16211229

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
12019 external link Add to cart Please log in.
Data Source Data ID
PubChem 16211229 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.9037362  H Acceptors
H Donor LogD (pH = 5.5) 10.470904 
LogD (pH = 7.4) 10.445923  Log P 12.821995 
Molar Refractivity 230.7384 cm3 Polarizability 90.81628 Å3
Polar Surface Area 205.13 Å2 Rotatable Bonds 42 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Fluorescence
λex 459 nm; λem 528 nm in methanol expand Show data source
MSDS Link
Download 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
Purity
≥98.0% (TLC) expand Show data source
Grade
for fluorescence expand Show data source
Empirical Formula (Hill Notation)
C43H75N4O11P expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 12019 external link
Application
Phosphatidylethanolamine 16:0 can be utilized as a lipid fluorescent probe to study the morphological stability of lipid membranes (to surfactants and ethanol) by monitoring its fluorescence.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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