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CID 28242362

PubChem CID
28242362
Structure
CID 28242362_small.png
Molecular Formula
Status
Non-live
Molecular Weight
296.31 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28242362.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-methyl-4-piperazin-4-ium-1-yl-2-(trifluoromethyl)quinoline

2.1.2 InChI

InChI=1S/C15H16F3N3/c1-10-2-3-12-11(8-10)13(21-6-4-19-5-7-21)9-14(20-12)15(16,17)18/h2-3,8-9,19H,4-7H2,1H3/p+1

2.1.3 InChIKey

ZKHOZLXKYFBVMY-UHFFFAOYSA-O

2.1.4 SMILES

CC1=CC2=C(C=C1)N=C(C=C2N3CC[NH2+]CC3)C(F)(F)F

2.2 Molecular Formula

C15H17F3N3+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
296.31 g/mol
Property Name
XLogP3-AA
Property Value
2.9
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
1
Property Name
Exact Mass
Property Value
296.13745704 g/mol
Property Name
Monoisotopic Mass
Property Value
296.13745704 g/mol
Property Name
Topological Polar Surface Area
Property Value
32.7 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
355
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