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CID 25865239

PubChem CID
25865239
Structure
CID 25865239_small.png
Molecular Formula
Status
Non-live
Molecular Weight
291.2 g/mol
Dates
  • Create:
    2009-05-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 25865239.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-butoxypropyl-[(2,3-dichlorophenyl)methyl]azanium

2.1.2 InChI

InChI=1S/C14H21Cl2NO/c1-2-3-9-18-10-5-8-17-11-12-6-4-7-13(15)14(12)16/h4,6-7,17H,2-3,5,8-11H2,1H3/p+1

2.1.3 InChIKey

QIHQEZFUFPHTCV-UHFFFAOYSA-O

2.1.4 SMILES

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

2.2 Molecular Formula

C14H22Cl2NO+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
291.2 g/mol
Property Name
XLogP3-AA
Property Value
4
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
9
Property Name
Exact Mass
Property Value
290.1078447 g/mol
Property Name
Monoisotopic Mass
Property Value
290.1078447 g/mol
Property Name
Topological Polar Surface Area
Property Value
25.8 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
204
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