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CID 25873476

PubChem CID
25873476
Structure
CID 25873476_small.png
Molecular Formula
Status
Non-live
Molecular Weight
259.32 g/mol
Dates
  • Create:
    2009-05-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 25873476.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-(2-hydroxyethoxy)phenyl]methyl-(pyridin-2-ylmethyl)azanium

2.1.2 InChI

InChI=1S/C15H18N2O2/c18-9-10-19-15-6-4-13(5-7-15)11-16-12-14-3-1-2-8-17-14/h1-8,16,18H,9-12H2/p+1

2.1.3 InChIKey

JLAWKTYZYBUEKH-UHFFFAOYSA-O

2.1.4 SMILES

C1=CC=NC(=C1)C[NH2+]CC2=CC=C(C=C2)OCCO

2.2 Molecular Formula

C15H19N2O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
259.32 g/mol
Property Name
XLogP3-AA
Property Value
1
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
259.144652853 g/mol
Property Name
Monoisotopic Mass
Property Value
259.144652853 g/mol
Property Name
Topological Polar Surface Area
Property Value
59 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
230
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