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CID 76041231

PubChem CID
76041231
Structure
CID 76041231_small.png
Molecular Formula
Status
Non-live
Molecular Weight
772.1 g/mol
Dates
  • Create:
    2014-07-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 76041231.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2-octadec-1-enoxy-3-octadec-11-enoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

2.1.2 InChI

InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19,36,39,43H,6-16,18,20-35,37-38,40-42H2,1-5H3

2.1.3 InChIKey

FDNRZRXSENYWER-UHFFFAOYSA-N

2.1.4 SMILES

CCCCCCCCCCCCCCCCC=COC(COC(=O)CCCCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

2.2 Molecular Formula

C44H86NO7P

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
772.1 g/mol
Property Name
XLogP3-AA
Property Value
15.2
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
42
Property Name
Exact Mass
Property Value
771.61419108 g/mol
Property Name
Monoisotopic Mass
Property Value
771.61419108 g/mol
Property Name
Topological Polar Surface Area
Property Value
94.1 A^2
Property Name
Heavy Atom Count
Property Value
53
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
896
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
2
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS