An official website of the United States government

CID 28820609

PubChem CID
28820609
Structure
CID 28820609_small.png
Molecular Formula
Status
Non-live
Molecular Weight
283.29 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28820609.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-piperazin-4-ium-1-yl-6-(trifluoromethyl)quinolin-1-ium

2.1.2 InChI

InChI=1S/C14H14F3N3/c15-14(16,17)10-1-2-12-11(9-10)13(3-4-19-12)20-7-5-18-6-8-20/h1-4,9,18H,5-8H2/p+2

2.1.3 InChIKey

GKNZANBBZMCLOB-UHFFFAOYSA-P

2.1.4 SMILES

C1CN(CC[NH2+]1)C2=C3C=C(C=CC3=[NH+]C=C2)C(F)(F)F

2.2 Molecular Formula

C14H16F3N3+2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
283.29 g/mol
Property Name
XLogP3-AA
Property Value
2.7
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
1
Property Name
Exact Mass
Property Value
283.12963201 g/mol
Property Name
Monoisotopic Mass
Property Value
283.12963201 g/mol
Property Name
Topological Polar Surface Area
Property Value
34 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
2
Property Name
Complexity
Property Value
328
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