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CID 30982276

PubChem CID
30982276
Structure
CID 30982276_small.png
Molecular Formula
Status
Non-live
Molecular Weight
246.37 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 30982276.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C16H23NO/c18-12-13-4-3-9-17(11-13)16-8-7-14-5-1-2-6-15(14)10-16/h1-2,5-6,13,16,18H,3-4,7-12H2/p+1/t13-,16+/m0/s1

2.1.3 InChIKey

KSWWZXIOTALZNG-XJKSGUPXSA-O

2.1.4 SMILES

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

2.2 Molecular Formula

C16H24NO+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
246.37 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
2
Property Name
Exact Mass
Property Value
246.185789389 g/mol
Property Name
Monoisotopic Mass
Property Value
246.185789389 g/mol
Property Name
Topological Polar Surface Area
Property Value
24.7 A^2
Property Name
Heavy Atom Count
Property Value
18
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
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