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CID 28749802

PubChem CID
28749802
Structure
CID 28749802_small.png
Molecular Formula
Status
Non-live
Molecular Weight
234.36 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28749802.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[2-(3-ethylphenoxy)ethyl]piperidin-1-ium

2.1.2 InChI

InChI=1S/C15H23NO/c1-2-13-6-5-8-15(12-13)17-11-9-14-7-3-4-10-16-14/h5-6,8,12,14,16H,2-4,7,9-11H2,1H3/p+1/t14-/m0/s1

2.1.3 InChIKey

AZKYHQIRHZQMCQ-AWEZNQCLSA-O

2.1.4 SMILES

CCC1=CC(=CC=C1)OCC[C@@H]2CCCC[NH2+]2

2.2 Molecular Formula

C15H24NO+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
234.36 g/mol
Property Name
XLogP3-AA
Property Value
3.5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
234.185789389 g/mol
Property Name
Monoisotopic Mass
Property Value
234.185789389 g/mol
Property Name
Topological Polar Surface Area
Property Value
25.8 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
207
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