An official website of the United States government

CID 28180291

PubChem CID
28180291
Structure
CID 28180291_small.png
Molecular Formula
Status
Non-live
Molecular Weight
233.33 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28180291.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S,6R)-6-methyl-N-(2-methylphenyl)piperidin-1-ium-3-carboxamide

2.1.2 InChI

InChI=1S/C14H20N2O/c1-10-5-3-4-6-13(10)16-14(17)12-8-7-11(2)15-9-12/h3-6,11-12,15H,7-9H2,1-2H3,(H,16,17)/p+1/t11-,12+/m1/s1

2.1.3 InChIKey

PPLMSTITAAIYEB-NEPJUHHUSA-O

2.1.4 SMILES

C[C@@H]1CC[C@@H](C[NH2+]1)C(=O)NC2=CC=CC=C2C

2.2 Molecular Formula

C14H21N2O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
233.33 g/mol
Property Name
XLogP3-AA
Property Value
1.9
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
233.165388298 g/mol
Property Name
Monoisotopic Mass
Property Value
233.165388298 g/mol
Property Name
Topological Polar Surface Area
Property Value
45.7 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
267
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