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CID 28112890

PubChem CID
28112890
Structure
CID 28112890_small.png
Molecular Formula
Status
Non-live
Molecular Weight
231.36 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28112890.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,2S)-2-(4-methylpiperidin-1-ium-1-yl)-2,3-dihydro-1H-inden-1-amine

2.1.2 InChI

InChI=1S/C15H22N2/c1-11-6-8-17(9-7-11)14-10-12-4-2-3-5-13(12)15(14)16/h2-5,11,14-15H,6-10,16H2,1H3/p+1/t14-,15+/m0/s1

2.1.3 InChIKey

AZTIEEZBELSACZ-LSDHHAIUSA-O

2.1.4 SMILES

CC1CC[NH+](CC1)[C@H]2CC3=CC=CC=C3[C@H]2N

2.2 Molecular Formula

C15H23N2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
231.36 g/mol
Property Name
XLogP3-AA
Property Value
2.2
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
231.186123742 g/mol
Property Name
Monoisotopic Mass
Property Value
231.186123742 g/mol
Property Name
Topological Polar Surface Area
Property Value
30.5 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
258
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