An official website of the United States government

CID 28945756

PubChem CID
28945756
Structure
CID 28945756_small.png
Molecular Formula
Status
Non-live
Molecular Weight
269.79 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28945756.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-chloro-6-(4-propylpiperazin-4-ium-1-yl)phenyl]methanol

2.1.2 InChI

InChI=1S/C14H21ClN2O/c1-2-6-16-7-9-17(10-8-16)14-5-3-4-13(15)12(14)11-18/h3-5,18H,2,6-11H2,1H3/p+1

2.1.3 InChIKey

GLLIBLJFFXAWMP-UHFFFAOYSA-O

2.1.4 SMILES

CCC[NH+]1CCN(CC1)C2=C(C(=CC=C2)Cl)CO

2.2 Molecular Formula

C14H22ClN2O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
269.79 g/mol
Property Name
XLogP3-AA
Property Value
2.5
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
269.1420660 g/mol
Property Name
Monoisotopic Mass
Property Value
269.1420660 g/mol
Property Name
Topological Polar Surface Area
Property Value
27.9 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
244
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