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CID 51398652

PubChem CID
51398652
Structure
CID 51398652_small.png
Molecular Formula
Status
Non-live
Molecular Weight
232.34 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51398652.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S)-1-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-1-ium-3-ol

2.1.2 InChI

InChI=1S/C15H21NO/c17-15-6-3-9-16(11-15)14-8-7-12-4-1-2-5-13(12)10-14/h1-2,4-5,14-15,17H,3,6-11H2/p+1/t14-,15-/m0/s1

2.1.3 InChIKey

SWLWSMBCSZAFRT-GJZGRUSLSA-O

2.1.4 SMILES

C1C[C@@H](C[NH+](C1)[C@H]2CCC3=CC=CC=C3C2)O

2.2 Molecular Formula

C15H22NO+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
232.34 g/mol
Property Name
XLogP3-AA
Property Value
2.5
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
1
Property Name
Exact Mass
Property Value
232.170139325 g/mol
Property Name
Monoisotopic Mass
Property Value
232.170139325 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
255
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
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