An official website of the United States government

CID 28213175

PubChem CID
28213175
Structure
CID 28213175_small.png
Molecular Formula
Status
Non-live
Molecular Weight
261.38 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28213175.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(2-methylphenyl)-N-[2-[(2S)-piperidin-1-ium-2-yl]ethyl]acetamide

2.1.2 InChI

InChI=1S/C16H24N2O/c1-13-6-2-3-7-14(13)12-16(19)18-11-9-15-8-4-5-10-17-15/h2-3,6-7,15,17H,4-5,8-12H2,1H3,(H,18,19)/p+1/t15-/m0/s1

2.1.3 InChIKey

NVZSZZVUMRYROZ-HNNXBMFYSA-O

2.1.4 SMILES

CC1=CC=CC=C1CC(=O)NCC[C@@H]2CCCC[NH2+]2

2.2 Molecular Formula

C16H25N2O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
261.38 g/mol
Property Name
XLogP3-AA
Property Value
2.3
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
5
Property Name
Exact Mass
Property Value
261.196688425 g/mol
Property Name
Monoisotopic Mass
Property Value
261.196688425 g/mol
Property Name
Topological Polar Surface Area
Property Value
45.7 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
280
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