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CID 26192431

PubChem CID
26192431
Structure
CID 26192431_small.png
Molecular Formula
Status
Non-live
Molecular Weight
256.36 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 26192431.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R)-3-(2-naphthalen-2-yloxyethyl)piperidin-1-ium

2.1.2 InChI

InChI=1S/C17H21NO/c1-2-6-16-12-17(8-7-15(16)5-1)19-11-9-14-4-3-10-18-13-14/h1-2,5-8,12,14,18H,3-4,9-11,13H2/p+1/t14-/m1/s1

2.1.3 InChIKey

ZWOFPTCLPBLWBL-CQSZACIVSA-O

2.1.4 SMILES

C1C[C@@H](C[NH2+]C1)CCOC2=CC3=CC=CC=C3C=C2

2.2 Molecular Formula

C17H22NO+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
256.36 g/mol
Property Name
XLogP3-AA
Property Value
3.8
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
256.170139325 g/mol
Property Name
Monoisotopic Mass
Property Value
256.170139325 g/mol
Property Name
Topological Polar Surface Area
Property Value
25.8 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
268
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