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CID 29964400

PubChem CID
29964400
Structure
CID 29964400_small.png
Molecular Formula
Status
Non-live
Molecular Weight
288.19 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29964400.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-ium-1-yl)ethanone

2.1.2 InChI

InChI=1S/C13H16Cl2N2O/c1-16-4-6-17(7-5-16)9-13(18)10-2-3-11(14)12(15)8-10/h2-3,8H,4-7,9H2,1H3/p+1

2.1.3 InChIKey

YSUGMCBLATUTSV-UHFFFAOYSA-O

2.1.4 SMILES

CN1CC[NH+](CC1)CC(=O)C2=CC(=C(C=C2)Cl)Cl

2.2 Molecular Formula

C13H17Cl2N2O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
288.19 g/mol
Property Name
XLogP3-AA
Property Value
2.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
287.0717936 g/mol
Property Name
Monoisotopic Mass
Property Value
287.0717936 g/mol
Property Name
Topological Polar Surface Area
Property Value
24.8 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
293
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