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CID 42325527

PubChem CID
42325527
Structure
CID 42325527_small.png
Molecular Formula
Status
Non-live
Molecular Weight
269.39 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42325527.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R,5R)-3,5-dimethyl-1-(3-methylphenyl)sulfonylpiperazin-4-ium

2.1.2 InChI

InChI=1S/C13H20N2O2S/c1-10-5-4-6-13(7-10)18(16,17)15-8-11(2)14-12(3)9-15/h4-7,11-12,14H,8-9H2,1-3H3/p+1/t11-,12-/m1/s1

2.1.3 InChIKey

OMWBDIMOEDZQLO-VXGBXAGGSA-O

2.1.4 SMILES

C[C@@H]1CN(C[C@H]([NH2+]1)C)S(=O)(=O)C2=CC=CC(=C2)C

2.2 Molecular Formula

C13H21N2O2S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
269.39 g/mol
Property Name
XLogP3-AA
Property Value
1.6
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
2
Property Name
Exact Mass
Property Value
269.13237409 g/mol
Property Name
Monoisotopic Mass
Property Value
269.13237409 g/mol
Property Name
Topological Polar Surface Area
Property Value
62.4 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
367
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