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CID 25863955

PubChem CID
25863955
Structure
CID 25863955_small.png
Molecular Formula
Status
Non-live
Molecular Weight
212.31 g/mol
Dates
  • Create:
    2009-05-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 25863955.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-butoxypropyl(furan-2-ylmethyl)azanium

2.1.2 InChI

InChI=1S/C12H21NO2/c1-2-3-8-14-9-5-7-13-11-12-6-4-10-15-12/h4,6,10,13H,2-3,5,7-9,11H2,1H3/p+1

2.1.3 InChIKey

VWZKVVYRHHFYSQ-UHFFFAOYSA-O

2.1.4 SMILES

CCCCOCCC[NH2+]CC1=CC=CO1

2.2 Molecular Formula

C12H22NO2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
212.31 g/mol
Property Name
XLogP3-AA
Property Value
1.9
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
9
Property Name
Exact Mass
Property Value
212.165053945 g/mol
Property Name
Monoisotopic Mass
Property Value
212.165053945 g/mol
Property Name
Topological Polar Surface Area
Property Value
39 A^2
Property Name
Heavy Atom Count
Property Value
15
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
142
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