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CID 34178490

PubChem CID
34178490
Structure
CID 34178490_small.png
Molecular Formula
Status
Non-live
Molecular Weight
227.32 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 34178490.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 1-piperidin-1-ium-4-ylpiperidine-4-carboxylate

2.1.2 InChI

InChI=1S/C12H22N2O2/c1-16-12(15)10-4-8-14(9-5-10)11-2-6-13-7-3-11/h10-11,13H,2-9H2,1H3/p+1

2.1.3 InChIKey

GUMJHUHOKXILAX-UHFFFAOYSA-O

2.1.4 SMILES

COC(=O)C1CCN(CC1)C2CC[NH2+]CC2

2.2 Molecular Formula

C12H23N2O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
227.32 g/mol
Property Name
XLogP3-AA
Property Value
0.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
227.175952981 g/mol
Property Name
Monoisotopic Mass
Property Value
227.175952981 g/mol
Property Name
Topological Polar Surface Area
Property Value
46.2 A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
231
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