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CID 28205246

PubChem CID
28205246
Structure
CID 28205246_small.png
Molecular Formula
Status
Non-live
Molecular Weight
245.34 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28205246.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[7-(3-ethynylanilino)-7-oxoheptyl]azanium

2.1.2 InChI

InChI=1S/C15H20N2O/c1-2-13-8-7-9-14(12-13)17-15(18)10-5-3-4-6-11-16/h1,7-9,12H,3-6,10-11,16H2,(H,17,18)/p+1

2.1.3 InChIKey

SNXNPGZMMGWVPS-UHFFFAOYSA-O

2.1.4 SMILES

C#CC1=CC(=CC=C1)NC(=O)CCCCCC[NH3+]

2.2 Molecular Formula

C15H21N2O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
245.34 g/mol
Property Name
XLogP3-AA
Property Value
2
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
245.165388298 g/mol
Property Name
Monoisotopic Mass
Property Value
245.165388298 g/mol
Property Name
Topological Polar Surface Area
Property Value
56.7 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
292
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