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CID 53458590

PubChem CID
53458590
Structure
CID 53458590_small.png
Molecular Formula
Status
Non-live
Molecular Weight
329.5 g/mol
Dates
  • Create:
    2011-10-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 53458590.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(4-ethylpiperazin-4-ium-1-yl)sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

2.1.2 InChI

InChI=1S/C16H28N2O3S/c1-4-17-7-9-18(10-8-17)22(20,21)12-16-6-5-13(11-14(16)19)15(16,2)3/h13H,4-12H2,1-3H3/p+1

2.1.3 InChIKey

MDMOWLRSKODWON-UHFFFAOYSA-O

2.1.4 SMILES

CC[NH+]1CCN(CC1)S(=O)(=O)CC23CCC(C2(C)C)CC3=O

2.2 Molecular Formula

C16H29N2O3S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
329.5 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
4
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
329.18988896 g/mol
Property Name
Monoisotopic Mass
Property Value
329.18988896 g/mol
Property Name
Topological Polar Surface Area
Property Value
67.3 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
558
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
2
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