An official website of the United States government

CID 30106240

PubChem CID
30106240
Structure
CID 30106240_small.png
Molecular Formula
Status
Non-live
Molecular Weight
184.30 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 30106240.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,5S)-1-tert-butyl-2,5-dimethylpiperidin-1-ium-4-one

2.1.2 InChI

InChI=1S/C11H21NO/c1-8-7-12(11(3,4)5)9(2)6-10(8)13/h8-9H,6-7H2,1-5H3/p+1/t8-,9-/m0/s1

2.1.3 InChIKey

XUNSWMLOUXQOJP-IUCAKERBSA-O

2.1.4 SMILES

C[C@H]1CC(=O)[C@H](C[NH+]1C(C)(C)C)C

2.2 Molecular Formula

C11H22NO+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
184.30 g/mol
Property Name
XLogP3-AA
Property Value
1.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
1
Property Name
Exact Mass
Property Value
184.170139325 g/mol
Property Name
Monoisotopic Mass
Property Value
184.170139325 g/mol
Property Name
Topological Polar Surface Area
Property Value
21.5 A^2
Property Name
Heavy Atom Count
Property Value
13
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
205
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