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CID 39446672

PubChem CID
39446672
Structure
CID 39446672_small.png
Molecular Formula
Status
Non-live
Molecular Weight
310.5 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39446672.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-(4-methylphenyl)-2-piperidin-1-ium-1-yl-N-(pyridin-2-ylmethyl)ethanamine

2.1.2 InChI

InChI=1S/C20H27N3/c1-17-8-10-18(11-9-17)20(23-13-5-2-6-14-23)16-21-15-19-7-3-4-12-22-19/h3-4,7-12,20-21H,2,5-6,13-16H2,1H3/p+1/t20-/m1/s1

2.1.3 InChIKey

GGFRCIAHHMOFCI-HXUWFJFHSA-O

2.1.4 SMILES

CC1=CC=C(C=C1)[C@@H](CNCC2=CC=CC=N2)[NH+]3CCCCC3

2.2 Molecular Formula

C20H28N3+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
310.5 g/mol
Property Name
XLogP3-AA
Property Value
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
6
Property Name
Exact Mass
Property Value
310.228322906 g/mol
Property Name
Monoisotopic Mass
Property Value
310.228322906 g/mol
Property Name
Topological Polar Surface Area
Property Value
29.4 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
319
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