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CID 28601270

PubChem CID
28601270
Structure
CID 28601270_small.png
Molecular Formula
Status
Non-live
Molecular Weight
218.32 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28601270.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(2-cyanoanilino)ethyl-diethylazanium

2.1.2 InChI

InChI=1S/C13H19N3/c1-3-16(4-2)10-9-15-13-8-6-5-7-12(13)11-14/h5-8,15H,3-4,9-10H2,1-2H3/p+1

2.1.3 InChIKey

XNBRXRNPOQCUKY-UHFFFAOYSA-O

2.1.4 SMILES

CC[NH+](CC)CCNC1=CC=CC=C1C#N

2.2 Molecular Formula

C13H20N3+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
218.32 g/mol
Property Name
XLogP3-AA
Property Value
2.9
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
218.165722651 g/mol
Property Name
Monoisotopic Mass
Property Value
218.165722651 g/mol
Property Name
Topological Polar Surface Area
Property Value
40.3 A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
227
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