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CID 51723108

PubChem CID
51723108
Structure
CID 51723108_small.png
Molecular Formula
Status
Non-live
Molecular Weight
160.23 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51723108.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3-methoxy-3-oxopropyl)-(2-methylpropyl)azanium

2.1.2 InChI

InChI=1S/C8H17NO2/c1-7(2)6-9-5-4-8(10)11-3/h7,9H,4-6H2,1-3H3/p+1

2.1.3 InChIKey

QLXUBTFTMFEBAD-UHFFFAOYSA-O

2.1.4 SMILES

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

2.2 Molecular Formula

C8H18NO2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
160.23 g/mol
Property Name
XLogP3-AA
Property Value
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
6
Property Name
Exact Mass
Property Value
160.133753817 g/mol
Property Name
Monoisotopic Mass
Property Value
160.133753817 g/mol
Property Name
Topological Polar Surface Area
Property Value
42.9 A^2
Property Name
Heavy Atom Count
Property Value
11
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
113
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