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CID 51683646

PubChem CID
51683646
Structure
CID 51683646_small.png
Molecular Formula
Status
Non-live
Molecular Weight
174.26 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51683646.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3-ethoxy-3-oxopropyl)-methyl-propan-2-ylazanium

2.1.2 InChI

InChI=1S/C9H19NO2/c1-5-12-9(11)6-7-10(4)8(2)3/h8H,5-7H2,1-4H3/p+1

2.1.3 InChIKey

VQJJKSUALOTQTL-UHFFFAOYSA-O

2.1.4 SMILES

CCOC(=O)CC[NH+](C)C(C)C

2.2 Molecular Formula

C9H20NO2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
174.26 g/mol
Property Name
XLogP3-AA
Property Value
1.3
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
174.149403881 g/mol
Property Name
Monoisotopic Mass
Property Value
174.149403881 g/mol
Property Name
Topological Polar Surface Area
Property Value
30.7 A^2
Property Name
Heavy Atom Count
Property Value
12
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
134
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