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CID 39380409

PubChem CID
39380409
Structure
CID 39380409_small.png
Molecular Formula
Status
Non-live
Molecular Weight
281.37 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39380409.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]piperazin-4-ium

2.1.2 InChI

InChI=1S/C15H24N2O3/c1-18-9-10-20-15-11-13(3-4-14(15)19-2)12-17-7-5-16-6-8-17/h3-4,11,16H,5-10,12H2,1-2H3/p+1

2.1.3 InChIKey

FEERNBPUAGVXKM-UHFFFAOYSA-O

2.1.4 SMILES

COCCOC1=C(C=CC(=C1)CN2CC[NH2+]CC2)OC

2.2 Molecular Formula

C15H25N2O3+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
281.37 g/mol
Property Name
XLogP3-AA
Property Value
0.9
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
281.18651766 g/mol
Property Name
Monoisotopic Mass
Property Value
281.18651766 g/mol
Property Name
Topological Polar Surface Area
Property Value
47.5 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
260
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