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CID 25864104

PubChem CID
25864104
Structure
CID 25864104_small.png
Molecular Formula
Status
Non-live
Molecular Weight
227.32 g/mol
Dates
  • Create:
    2009-05-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 25864104.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R)-2-phenylpropyl]-(pyridin-2-ylmethyl)azanium

2.1.2 InChI

InChI=1S/C15H18N2/c1-13(14-7-3-2-4-8-14)11-16-12-15-9-5-6-10-17-15/h2-10,13,16H,11-12H2,1H3/p+1/t13-/m0/s1

2.1.3 InChIKey

XGBPUOGTSRODBW-ZDUSSCGKSA-O

2.1.4 SMILES

C[C@@H](C[NH2+]CC1=CC=CC=N1)C2=CC=CC=C2

2.2 Molecular Formula

C15H19N2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
227.32 g/mol
Property Name
XLogP3-AA
Property Value
2.5
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
5
Property Name
Exact Mass
Property Value
227.154823615 g/mol
Property Name
Monoisotopic Mass
Property Value
227.154823615 g/mol
Property Name
Topological Polar Surface Area
Property Value
29.5 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
199
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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