An official website of the United States government

CID 28354304

PubChem CID
28354304
Structure
CID 28354304_small.png
Molecular Formula
Status
Non-live
Molecular Weight
364.5 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28354304.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-(1-benzylpiperidin-1-ium-4-yl)piperazin-1-yl]-phenylmethanone

2.1.2 InChI

InChI=1S/C23H29N3O/c27-23(21-9-5-2-6-10-21)26-17-15-25(16-18-26)22-11-13-24(14-12-22)19-20-7-3-1-4-8-20/h1-10,22H,11-19H2/p+1

2.1.3 InChIKey

WOSSYFHXDGEEOT-UHFFFAOYSA-O

2.1.4 SMILES

C1C[NH+](CCC1N2CCN(CC2)C(=O)C3=CC=CC=C3)CC4=CC=CC=C4

2.2 Molecular Formula

C23H30N3O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
364.5 g/mol
Property Name
XLogP3-AA
Property Value
3.3
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
364.238887589 g/mol
Property Name
Monoisotopic Mass
Property Value
364.238887589 g/mol
Property Name
Topological Polar Surface Area
Property Value
28 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
454
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