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CID 40539638

PubChem CID
40539638
Structure
CID 40539638_small.png
Molecular Formula
Status
Non-live
Molecular Weight
319.2 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40539638.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-1-(2,4-dichlorophenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol

2.1.2 InChI

InChI=1S/C15H21Cl2NO2/c1-11-4-6-18(7-5-11)9-13(19)10-20-15-3-2-12(16)8-14(15)17/h2-3,8,11,13,19H,4-7,9-10H2,1H3/p+1/t13-/m1/s1

2.1.3 InChIKey

DUKBNTKUKOGNDE-CYBMUJFWSA-O

2.1.4 SMILES

CC1CC[NH+](CC1)C[C@H](COC2=C(C=C(C=C2)Cl)Cl)O

2.2 Molecular Formula

C15H22Cl2NO2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
319.2 g/mol
Property Name
XLogP3-AA
Property Value
3.9
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
5
Property Name
Exact Mass
Property Value
318.1027593 g/mol
Property Name
Monoisotopic Mass
Property Value
318.1027593 g/mol
Property Name
Topological Polar Surface Area
Property Value
33.9 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
285
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