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CID 28285432

PubChem CID
28285432
Structure
CID 28285432_small.png
Molecular Formula
Status
Non-live
Molecular Weight
324.5 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28285432.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R)-N-methyl-1-[(6-methylpyridin-2-yl)methyl]-N-(2-phenylethyl)piperidin-1-ium-3-amine

2.1.2 InChI

InChI=1S/C21H29N3/c1-18-8-6-11-20(22-18)16-24-14-7-12-21(17-24)23(2)15-13-19-9-4-3-5-10-19/h3-6,8-11,21H,7,12-17H2,1-2H3/p+1/t21-/m1/s1

2.1.3 InChIKey

WMUMFKLDJXAUJK-OAQYLSRUSA-O

2.1.4 SMILES

CC1=NC(=CC=C1)C[NH+]2CCC[C@H](C2)N(C)CCC3=CC=CC=C3

2.2 Molecular Formula

C21H30N3+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
324.5 g/mol
Property Name
XLogP3-AA
Property Value
3.7
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
6
Property Name
Exact Mass
Property Value
324.243972970 g/mol
Property Name
Monoisotopic Mass
Property Value
324.243972970 g/mol
Property Name
Topological Polar Surface Area
Property Value
20.6 A^2
Property Name
Heavy Atom Count
Property Value
24
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
353
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