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CID 28114813

PubChem CID
28114813
Structure
CID 28114813_small.png
Molecular Formula
Status
Non-live
Molecular Weight
220.33 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28114813.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(4-ethylpiperazin-4-ium-1-yl)methyl]aniline

2.1.2 InChI

InChI=1S/C13H21N3/c1-2-15-7-9-16(10-8-15)11-12-5-3-4-6-13(12)14/h3-6H,2,7-11,14H2,1H3/p+1

2.1.3 InChIKey

CTBRNURJFJSDIE-UHFFFAOYSA-O

2.1.4 SMILES

CC[NH+]1CCN(CC1)CC2=CC=CC=C2N

2.2 Molecular Formula

C13H22N3+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
220.33 g/mol
Property Name
XLogP3-AA
Property Value
1.3
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
3
Property Name
Exact Mass
Property Value
220.181372715 g/mol
Property Name
Monoisotopic Mass
Property Value
220.181372715 g/mol
Property Name
Topological Polar Surface Area
Property Value
33.7 A^2
Property Name
Heavy Atom Count
Property Value
16
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
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