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CID 25272024

PubChem CID
25272024
Structure
CID 25272024_small.png
Molecular Formula
Status
Non-live
Molecular Weight
283.37 g/mol
Dates
  • Create:
    2009-05-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 25272024.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[2-(furan-2-yl)quinolin-1-ium-4-yl]amino]ethyl-dimethylazanium

2.1.2 InChI

InChI=1S/C17H19N3O/c1-20(2)10-9-18-15-12-16(17-8-5-11-21-17)19-14-7-4-3-6-13(14)15/h3-8,11-12H,9-10H2,1-2H3,(H,18,19)/p+2

2.1.3 InChIKey

CRGKLHXVNVZAPA-UHFFFAOYSA-P

2.1.4 SMILES

Isomeric SMILES
C[NH+](C)CCNC1=CC(=[NH+]C2=CC=CC=C21)C3=CC=CO3

2.2 Molecular Formula

C17H21N3O+2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
283.37 g/mol
Property Name
XLogP3-AA
Property Value
3.2
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
283.168462302 g/mol
Property Name
Monoisotopic Mass
Property Value
283.168462302 g/mol
Property Name
Topological Polar Surface Area
Property Value
43.8A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
2
Property Name
Complexity
Property Value
323
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