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CID 26190662

PubChem CID
26190662
Structure
CID 26190662_small.png
Molecular Formula
Status
Non-live
Molecular Weight
261.16 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 26190662.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R)-3-[(2,4-dichlorophenoxy)methyl]piperidin-1-ium

2.1.2 InChI

InChI=1S/C12H15Cl2NO/c13-10-3-4-12(11(14)6-10)16-8-9-2-1-5-15-7-9/h3-4,6,9,15H,1-2,5,7-8H2/p+1/t9-/m1/s1

2.1.3 InChIKey

HVPULUXDBDKPDZ-SECBINFHSA-O

2.1.4 SMILES

C1C[C@H](C[NH2+]C1)COC2=C(C=C(C=C2)Cl)Cl

2.2 Molecular Formula

C12H16Cl2NO+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
261.16 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
3
Property Name
Exact Mass
Property Value
260.0608945 g/mol
Property Name
Monoisotopic Mass
Property Value
260.0608945 g/mol
Property Name
Topological Polar Surface Area
Property Value
25.8 A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
215
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