An official website of the United States government

CID 42532229

PubChem CID
42532229
Structure
CID 42532229_small.png
Molecular Formula
Status
Non-live
Molecular Weight
352.5 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42532229.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-methyl-N-[(3S)-1-(3-phenylpropyl)piperidin-1-ium-3-yl]-2-pyridin-2-ylacetamide

2.1.2 InChI

InChI=1S/C22H29N3O/c1-24(22(26)17-20-12-5-6-14-23-20)21-13-8-16-25(18-21)15-7-11-19-9-3-2-4-10-19/h2-6,9-10,12,14,21H,7-8,11,13,15-18H2,1H3/p+1/t21-/m0/s1

2.1.3 InChIKey

DLVVDULHLHRLCC-NRFANRHFSA-O

2.1.4 SMILES

CN([C@H]1CCC[NH+](C1)CCCC2=CC=CC=C2)C(=O)CC3=CC=CC=N3

2.2 Molecular Formula

C22H30N3O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
352.5 g/mol
Property Name
XLogP3-AA
Property Value
3.2
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
7
Property Name
Exact Mass
Property Value
352.238887589 g/mol
Property Name
Monoisotopic Mass
Property Value
352.238887589 g/mol
Property Name
Topological Polar Surface Area
Property Value
37.6 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
422
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