An official website of the United States government

CID 39355046

PubChem CID
39355046
Structure
CID 39355046_small.png
Molecular Formula
Status
Non-live
Molecular Weight
252.37 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39355046.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S)-butan-2-yl]-[(2R)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]azanium

2.1.2 InChI

InChI=1S/C15H25NO2/c1-5-13(4)16-9-14(17)10-18-15-8-11(2)6-7-12(15)3/h6-8,13-14,16-17H,5,9-10H2,1-4H3/p+1/t13-,14+/m0/s1

2.1.3 InChIKey

ZDNAHBAHPWBYNG-UONOGXRCSA-O

2.1.4 SMILES

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

2.2 Molecular Formula

C15H26NO2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
252.37 g/mol
Property Name
XLogP3-AA
Property Value
2.9
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
252.196354072 g/mol
Property Name
Monoisotopic Mass
Property Value
252.196354072 g/mol
Property Name
Topological Polar Surface Area
Property Value
46.1 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
223
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