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CID 28715981

PubChem CID
28715981
Structure
CID 28715981_small.png
Molecular Formula
Status
Non-live
Molecular Weight
285.43 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28715981.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-(butylsulfamoyl)phenyl]methyl-propan-2-ylazanium

2.1.2 InChI

InChI=1S/C14H24N2O2S/c1-4-5-10-16-19(17,18)14-8-6-13(7-9-14)11-15-12(2)3/h6-9,12,15-16H,4-5,10-11H2,1-3H3/p+1

2.1.3 InChIKey

IIVLIOLWFLERTH-UHFFFAOYSA-O

2.1.4 SMILES

CCCCNS(=O)(=O)C1=CC=C(C=C1)C[NH2+]C(C)C

2.2 Molecular Formula

C14H25N2O2S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
285.43 g/mol
Property Name
XLogP3-AA
Property Value
2.3
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
8
Property Name
Exact Mass
Property Value
285.16367422 g/mol
Property Name
Monoisotopic Mass
Property Value
285.16367422 g/mol
Property Name
Topological Polar Surface Area
Property Value
71.2 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
328
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