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CID 39364968

PubChem CID
39364968
Structure
CID 39364968_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 39364968.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-(2-methylpropyl)azanium

2.1.2 InChI

InChI=1S/C16H27NO2/c1-11(2)8-17-9-15(18)10-19-16-13(4)6-12(3)7-14(16)5/h6-7,11,15,17-18H,8-10H2,1-5H3/p+1/t15-/m0/s1

2.1.3 InChIKey

BCEGZIJRGMUOPU-HNNXBMFYSA-O

2.1.4 SMILES

CC1=CC(=C(C(=C1)C)OC[C@H](C[NH2+]CC(C)C)O)C

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
233
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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