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CID 30842660

PubChem CID
30842660
Structure
CID 30842660_small.png
Molecular Formula
Status
Non-live
Molecular Weight
234.36 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 30842660.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(2S)-1-[(2-methylphenyl)methyl]piperidin-1-ium-2-yl]ethanol

2.1.2 InChI

InChI=1S/C15H23NO/c1-13-6-2-3-7-14(13)12-16-10-5-4-8-15(16)9-11-17/h2-3,6-7,15,17H,4-5,8-12H2,1H3/p+1/t15-/m0/s1

2.1.3 InChIKey

DIECOASWSBXCCB-HNNXBMFYSA-O

2.1.4 SMILES

CC1=CC=CC=C1C[NH+]2CCCC[C@H]2CCO

2.2 Molecular Formula

C15H24NO+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
234.36 g/mol
Property Name
XLogP3-AA
Property Value
2.7
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
234.185789389 g/mol
Property Name
Monoisotopic Mass
Property Value
234.185789389 g/mol
Property Name
Topological Polar Surface Area
Property Value
24.7 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
219
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