An official website of the United States government

CID 28715644

PubChem CID
28715644
Structure
CID 28715644_small.png
Molecular Formula
Status
Non-live
Molecular Weight
297.4 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28715644.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-(cyclohexylsulfamoyl)phenyl]methyl-ethylazanium

2.1.2 InChI

InChI=1S/C15H24N2O2S/c1-2-16-12-13-8-10-15(11-9-13)20(18,19)17-14-6-4-3-5-7-14/h8-11,14,16-17H,2-7,12H2,1H3/p+1

2.1.3 InChIKey

BILMLEGTBQKOEH-UHFFFAOYSA-O

2.1.4 SMILES

CC[NH2+]CC1=CC=C(C=C1)S(=O)(=O)NC2CCCCC2

2.2 Molecular Formula

C15H25N2O2S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
297.4 g/mol
Property Name
XLogP3-AA
Property Value
2.4
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
297.16367422 g/mol
Property Name
Monoisotopic Mass
Property Value
297.16367422 g/mol
Property Name
Topological Polar Surface Area
Property Value
71.2 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
364
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