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CID 42149574

PubChem CID
42149574
Structure
CID 42149574_small.png
Molecular Formula
Status
Non-live
Molecular Weight
207.32 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42149574.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(4-methylpiperidin-1-yl)sulfonylethylazanium

2.1.2 InChI

InChI=1S/C8H18N2O2S/c1-8-2-5-10(6-3-8)13(11,12)7-4-9/h8H,2-7,9H2,1H3/p+1

2.1.3 InChIKey

NKNUNVASIQRYJZ-UHFFFAOYSA-O

2.1.4 SMILES

CC1CCN(CC1)S(=O)(=O)CC[NH3+]

2.2 Molecular Formula

C8H19N2O2S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
207.32 g/mol
Property Name
XLogP3-AA
Property Value
-0.1
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
207.11672403 g/mol
Property Name
Monoisotopic Mass
Property Value
207.11672403 g/mol
Property Name
Topological Polar Surface Area
Property Value
73.4 A^2
Property Name
Heavy Atom Count
Property Value
13
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
237
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