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CID 28423535

PubChem CID
28423535
Structure
CID 28423535_small.png
Molecular Formula
Status
Non-live
Molecular Weight
262.37 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28423535.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,4-dioxaspiro[4.5]decan-8-yl-[(1R)-1-phenylethyl]azanium

2.1.2 InChI

InChI=1S/C16H23NO2/c1-13(14-5-3-2-4-6-14)17-15-7-9-16(10-8-15)18-11-12-19-16/h2-6,13,15,17H,7-12H2,1H3/p+1/t13-/m1/s1

2.1.3 InChIKey

RLDOTEXAQXQZQL-CYBMUJFWSA-O

2.1.4 SMILES

C[C@H](C1=CC=CC=C1)[NH2+]C2CCC3(CC2)OCCO3

2.2 Molecular Formula

C16H24NO2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
262.37 g/mol
Property Name
XLogP3-AA
Property Value
2.4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
262.180704008 g/mol
Property Name
Monoisotopic Mass
Property Value
262.180704008 g/mol
Property Name
Topological Polar Surface Area
Property Value
35.1 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
272
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