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CID 40429381

PubChem CID
40429381
Structure
CID 40429381_small.png
Molecular Formula
Status
Non-live
Molecular Weight
212.31 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40429381.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-naphthalen-1-ylpiperidin-1-ium

2.1.2 InChI

InChI=1S/C15H17N/c1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-16-15/h1-2,5-9,15-16H,3-4,10-11H2/p+1/t15-/m0/s1

2.1.3 InChIKey

ZAXNEWZFDOOIHZ-HNNXBMFYSA-O

2.1.4 SMILES

C1CC[NH2+][C@@H](C1)C2=CC=CC3=CC=CC=C32

2.2 Molecular Formula

C15H18N+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
212.31 g/mol
Property Name
XLogP3-AA
Property Value
3.4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
0
Property Name
Rotatable Bond Count
Property Value
1
Property Name
Exact Mass
Property Value
212.143924578 g/mol
Property Name
Monoisotopic Mass
Property Value
212.143924578 g/mol
Property Name
Topological Polar Surface Area
Property Value
16.6 A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
225
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