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CID 28403118

PubChem CID
28403118
Structure
CID 28403118_small.png
Molecular Formula
Status
Non-live
Molecular Weight
286.4 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28403118.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(3-cyanophenyl)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propanamide

2.1.2 InChI

InChI=1S/C17H23N3O/c1-13-5-3-6-14(2)20(13)10-9-17(21)19-16-8-4-7-15(11-16)12-18/h4,7-8,11,13-14H,3,5-6,9-10H2,1-2H3,(H,19,21)/p+1/t13-,14-/m1/s1

2.1.3 InChIKey

QHLCZPQJYBCAQQ-ZIAGYGMSSA-O

2.1.4 SMILES

C[C@@H]1CCC[C@H]([NH+]1CCC(=O)NC2=CC=CC(=C2)C#N)C

2.2 Molecular Formula

C17H24N3O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
286.4 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
4
Property Name
Exact Mass
Property Value
286.191937398 g/mol
Property Name
Monoisotopic Mass
Property Value
286.191937398 g/mol
Property Name
Topological Polar Surface Area
Property Value
57.3 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
390
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