An official website of the United States government

CID 28273420

PubChem CID
28273420
Structure
CID 28273420_small.png
Molecular Formula
Status
Non-live
Molecular Weight
276.42 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28273420.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-ethylsulfonyl-4-(piperidin-1-ium-4-ylmethyl)piperazine

2.1.2 InChI

InChI=1S/C12H25N3O2S/c1-2-18(16,17)15-9-7-14(8-10-15)11-12-3-5-13-6-4-12/h12-13H,2-11H2,1H3/p+1

2.1.3 InChIKey

IDDZVYSUGUIDEK-UHFFFAOYSA-O

2.1.4 SMILES

CCS(=O)(=O)N1CCN(CC1)CC2CC[NH2+]CC2

2.2 Molecular Formula

C12H26N3O2S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
276.42 g/mol
Property Name
XLogP3-AA
Property Value
0
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
276.17457325 g/mol
Property Name
Monoisotopic Mass
Property Value
276.17457325 g/mol
Property Name
Topological Polar Surface Area
Property Value
65.6 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
339
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