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CID 40721563

PubChem CID
40721563
Structure
CID 40721563_small.png
Molecular Formula
Status
Non-live
Molecular Weight
263.18 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40721563.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2,3-dichlorophenyl)methyl-(3-ethoxypropyl)azanium

2.1.2 InChI

InChI=1S/C12H17Cl2NO/c1-2-16-8-4-7-15-9-10-5-3-6-11(13)12(10)14/h3,5-6,15H,2,4,7-9H2,1H3/p+1

2.1.3 InChIKey

BJQPRAISPXEGID-UHFFFAOYSA-O

2.1.4 SMILES

CCOCCC[NH2+]CC1=C(C(=CC=C1)Cl)Cl

2.2 Molecular Formula

C12H18Cl2NO+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
263.18 g/mol
Property Name
XLogP3-AA
Property Value
3.1
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
7
Property Name
Exact Mass
Property Value
262.0765446 g/mol
Property Name
Monoisotopic Mass
Property Value
262.0765446 g/mol
Property Name
Topological Polar Surface Area
Property Value
25.8 A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
180
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