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CID 26192413

PubChem CID
26192413
Structure
CID 26192413_small.png
Molecular Formula
Status
Non-live
Molecular Weight
236.33 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 26192413.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R)-3-[2-(4-methoxyphenoxy)ethyl]piperidin-1-ium

2.1.2 InChI

InChI=1S/C14H21NO2/c1-16-13-4-6-14(7-5-13)17-10-8-12-3-2-9-15-11-12/h4-7,12,15H,2-3,8-11H2,1H3/p+1/t12-/m1/s1

2.1.3 InChIKey

VTLNTXWIDXQCCK-GFCCVEGCSA-O

2.1.4 SMILES

COC1=CC=C(C=C1)OCC[C@H]2CCC[NH2+]C2

2.2 Molecular Formula

C14H22NO2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
236.33 g/mol
Property Name
XLogP3-AA
Property Value
2.5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
236.165053945 g/mol
Property Name
Monoisotopic Mass
Property Value
236.165053945 g/mol
Property Name
Topological Polar Surface Area
Property Value
35.1 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
202
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