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CID 52324300

PubChem CID
52324300
Structure
CID 52324300_small.png
Molecular Formula
Status
Non-live
Molecular Weight
157.21 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 52324300.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-ethylpiperidin-1-ium-4-carboxylate

2.1.2 InChI

InChI=1S/C8H15NO2/c1-2-8(7(10)11)3-5-9-6-4-8/h9H,2-6H2,1H3,(H,10,11)

2.1.3 InChIKey

KXKKAGIATNDDON-UHFFFAOYSA-N

2.1.4 SMILES

CCC1(CC[NH2+]CC1)C(=O)[O-]

2.2 Molecular Formula

C8H15NO2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
157.21 g/mol
Property Name
XLogP3-AA
Property Value
-1.1
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
1
Property Name
Exact Mass
Property Value
157.110278721 g/mol
Property Name
Monoisotopic Mass
Property Value
157.110278721 g/mol
Property Name
Topological Polar Surface Area
Property Value
56.7 A^2
Property Name
Heavy Atom Count
Property Value
11
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
145
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
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