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CID 25585213

PubChem CID
25585213
Structure
CID 25585213_small.png
Molecular Formula
Status
Non-live
Molecular Weight
468.3 g/mol
Dates
  • Create:
    2009-05-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 25585213.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(2-bromo-4-fluorophenoxy)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone

2.1.2 InChI

InChI=1S/C21H24BrFN2O4/c1-27-17-4-6-19(28-2)15(11-17)13-24-7-9-25(10-8-24)21(26)14-29-20-5-3-16(23)12-18(20)22/h3-6,11-12H,7-10,13-14H2,1-2H3/p+1

2.1.3 InChIKey

HZSHDNHZOSDTQI-UHFFFAOYSA-O

2.1.4 SMILES

COC1=CC(=C(C=C1)OC)C[NH+]2CCN(CC2)C(=O)COC3=C(C=C(C=C3)F)Br

2.2 Molecular Formula

C21H25BrFN2O4+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
468.3 g/mol
Property Name
XLogP3-AA
Property Value
3.5
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
7
Property Name
Exact Mass
Property Value
467.09817 g/mol
Property Name
Monoisotopic Mass
Property Value
467.09817 g/mol
Property Name
Topological Polar Surface Area
Property Value
52.4 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
521
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