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CID 28306972

PubChem CID
28306972
Structure
CID 28306972_small.png
Molecular Formula
Status
Non-live
Molecular Weight
190.26 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28306972.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)azanium

2.1.2 InChI

InChI=1S/C9H19NO3/c1-3-13-9(11)5-7-10-6-4-8-12-2/h10H,3-8H2,1-2H3/p+1

2.1.3 InChIKey

XTIULWPWCRKKBD-UHFFFAOYSA-O

2.1.4 SMILES

CCOC(=O)CC[NH2+]CCCOC

2.2 Molecular Formula

C9H20NO3+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
190.26 g/mol
Property Name
XLogP3-AA
Property Value
0.2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
190.14431850 g/mol
Property Name
Monoisotopic Mass
Property Value
190.14431850 g/mol
Property Name
Topological Polar Surface Area
Property Value
52.1 A^2
Property Name
Heavy Atom Count
Property Value
13
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
128
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