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CID 39161490

PubChem CID
39161490
Structure
CID 39161490_small.png
Molecular Formula
Status
Non-live
Molecular Weight
272.37 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39161490.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(2-cyanophenyl)-2-[(2R)-2-ethylpiperidin-1-ium-1-yl]acetamide

2.1.2 InChI

InChI=1S/C16H21N3O/c1-2-14-8-5-6-10-19(14)12-16(20)18-15-9-4-3-7-13(15)11-17/h3-4,7,9,14H,2,5-6,8,10,12H2,1H3,(H,18,20)/p+1/t14-/m1/s1

2.1.3 InChIKey

FYRSIDHWUAIQKQ-CQSZACIVSA-O

2.1.4 SMILES

CC[C@@H]1CCCC[NH+]1CC(=O)NC2=CC=CC=C2C#N

2.2 Molecular Formula

C16H22N3O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
272.37 g/mol
Property Name
XLogP3-AA
Property Value
3.2
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
272.176287334 g/mol
Property Name
Monoisotopic Mass
Property Value
272.176287334 g/mol
Property Name
Topological Polar Surface Area
Property Value
57.3 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
373
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