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CID 40811538

PubChem CID
40811538
Structure
CID 40811538_small.png
Molecular Formula
Status
Non-live
Molecular Weight
221.10 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40811538.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(2,5-dichlorophenoxy)ethyl-methylazanium

2.1.2 InChI

InChI=1S/C9H11Cl2NO/c1-12-4-5-13-9-6-7(10)2-3-8(9)11/h2-3,6,12H,4-5H2,1H3/p+1

2.1.3 InChIKey

CKCUIBZUJZHUJT-UHFFFAOYSA-O

2.1.4 SMILES

C[NH2+]CCOC1=C(C=CC(=C1)Cl)Cl

2.2 Molecular Formula

C9H12Cl2NO+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
221.10 g/mol
Property Name
XLogP3
Property Value
2.9
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
220.0295944 g/mol
Property Name
Monoisotopic Mass
Property Value
220.0295944 g/mol
Property Name
Topological Polar Surface Area
Property Value
25.8 A^2
Property Name
Heavy Atom Count
Property Value
13
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
146
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