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CID 28442507

PubChem CID
28442507
Structure
CID 28442507_small.png
Molecular Formula
Status
Non-live
Molecular Weight
238.35 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28442507.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R)-4-(4-hydroxyphenyl)butan-2-yl]-[(2S)-1-methoxypropan-2-yl]azanium

2.1.2 InChI

InChI=1S/C14H23NO2/c1-11(15-12(2)10-17-3)4-5-13-6-8-14(16)9-7-13/h6-9,11-12,15-16H,4-5,10H2,1-3H3/p+1/t11-,12+/m1/s1

2.1.3 InChIKey

HTVLKRASNXFACJ-NEPJUHHUSA-O

2.1.4 SMILES

C[C@H](CCC1=CC=C(C=C1)O)[NH2+][C@@H](C)COC

2.2 Molecular Formula

C14H24NO2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
238.35 g/mol
Property Name
XLogP3-AA
Property Value
2.5
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
238.180704008 g/mol
Property Name
Monoisotopic Mass
Property Value
238.180704008 g/mol
Property Name
Topological Polar Surface Area
Property Value
46.1 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
191
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