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CID 52364666

PubChem CID
52364666
Structure
CID 52364666_small.png
Molecular Formula
Status
Non-live
Molecular Weight
240.75 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 52364666.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(4-chlorophenyl)methyl]-4-methoxypiperidin-1-ium

2.1.2 InChI

InChI=1S/C13H18ClNO/c1-16-13-6-8-15(9-7-13)10-11-2-4-12(14)5-3-11/h2-5,13H,6-10H2,1H3/p+1

2.1.3 InChIKey

FBCAWURUPVKXCN-UHFFFAOYSA-O

2.1.4 SMILES

COC1CC[NH+](CC1)CC2=CC=C(C=C2)Cl

2.2 Molecular Formula

C13H19ClNO+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
240.75 g/mol
Property Name
XLogP3-AA
Property Value
2.8
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
3
Property Name
Exact Mass
Property Value
240.1155169 g/mol
Property Name
Monoisotopic Mass
Property Value
240.1155169 g/mol
Property Name
Topological Polar Surface Area
Property Value
13.7 A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
196
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