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CID 52376260

PubChem CID
52376260
Structure
CID 52376260_small.png
Molecular Formula
Status
Non-live
Molecular Weight
269.40 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 52376260.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl 3-aza-10-azoniaspiro[5.6]dodecane-3-carboxylate

2.1.2 InChI

InChI=1S/C15H28N2O2/c1-14(2,3)19-13(18)17-11-7-15(8-12-17)5-4-9-16-10-6-15/h16H,4-12H2,1-3H3/p+1

2.1.3 InChIKey

MCLHMSGEDWSROH-UHFFFAOYSA-O

2.1.4 SMILES

CC(C)(C)OC(=O)N1CCC2(CCC[NH2+]CC2)CC1

2.2 Molecular Formula

C15H29N2O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
269.40 g/mol
Property Name
XLogP3-AA
Property Value
2.1
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
2
Property Name
Exact Mass
Property Value
269.222903172 g/mol
Property Name
Monoisotopic Mass
Property Value
269.222903172 g/mol
Property Name
Topological Polar Surface Area
Property Value
46.2 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
315
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
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