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CID 28715785

PubChem CID
28715785
Structure
CID 28715785_small.png
Molecular Formula
Status
Non-live
Molecular Weight
311.5 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28715785.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-(cycloheptylsulfamoyl)phenyl]methyl-ethylazanium

2.1.2 InChI

InChI=1S/C16H26N2O2S/c1-2-17-13-14-9-11-16(12-10-14)21(19,20)18-15-7-5-3-4-6-8-15/h9-12,15,17-18H,2-8,13H2,1H3/p+1

2.1.3 InChIKey

STSVNWQJVAXPHY-UHFFFAOYSA-O

2.1.4 SMILES

CC[NH2+]CC1=CC=C(C=C1)S(=O)(=O)NC2CCCCCC2

2.2 Molecular Formula

C16H27N2O2S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
311.5 g/mol
Property Name
XLogP3-AA
Property Value
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
6
Property Name
Exact Mass
Property Value
311.17932428 g/mol
Property Name
Monoisotopic Mass
Property Value
311.17932428 g/mol
Property Name
Topological Polar Surface Area
Property Value
71.2 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
376
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