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CID 39364922

PubChem CID
39364922
Structure
CID 39364922_small.png
Molecular Formula
Status
Non-live
Molecular Weight
266.40 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39364922.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R)-butan-2-yl]-[(2R)-2-hydroxy-3-(2,4,5-trimethylphenoxy)propyl]azanium

2.1.2 InChI

InChI=1S/C16H27NO2/c1-6-14(5)17-9-15(18)10-19-16-8-12(3)11(2)7-13(16)4/h7-8,14-15,17-18H,6,9-10H2,1-5H3/p+1/t14-,15-/m1/s1

2.1.3 InChIKey

JFNKEWXPKGHXOD-HUUCEWRRSA-O

2.1.4 SMILES

CC[C@@H](C)[NH2+]C[C@H](COC1=C(C=C(C(=C1)C)C)C)O

2.2 Molecular Formula

C16H28NO2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
266.40 g/mol
Property Name
XLogP3-AA
Property Value
3.3
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
266.212004136 g/mol
Property Name
Monoisotopic Mass
Property Value
266.212004136 g/mol
Property Name
Topological Polar Surface Area
Property Value
46.1 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
247
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS