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CID 29057581

PubChem CID
29057581
Structure
CID 29057581_small.png
Molecular Formula
Status
Non-live
Molecular Weight
261.4 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29057581.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(3-methylphenyl)methyl]-4-pentan-3-ylpiperazin-4-ium

2.1.2 InChI

InChI=1S/C17H28N2/c1-4-17(5-2)19-11-9-18(10-12-19)14-16-8-6-7-15(3)13-16/h6-8,13,17H,4-5,9-12,14H2,1-3H3/p+1

2.1.3 InChIKey

QEGNHGFHVYAJAU-UHFFFAOYSA-O

2.1.4 SMILES

CCC(CC)[NH+]1CCN(CC1)CC2=CC=CC(=C2)C

2.2 Molecular Formula

C17H29N2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
261.4 g/mol
Property Name
XLogP3-AA
Property Value
3.8
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
261.233073934 g/mol
Property Name
Monoisotopic Mass
Property Value
261.233073934 g/mol
Property Name
Topological Polar Surface Area
Property Value
7.7 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
242
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