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CID 28272924

PubChem CID
28272924
Structure
CID 28272924_small.png
Molecular Formula
Status
Non-live
Molecular Weight
193.29 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28272924.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-ethylsulfonyl-1,4-diazepan-4-ium

2.1.2 InChI

InChI=1S/C7H16N2O2S/c1-2-12(10,11)9-6-3-4-8-5-7-9/h8H,2-7H2,1H3/p+1

2.1.3 InChIKey

NAUMVHBPAOJGJD-UHFFFAOYSA-O

2.1.4 SMILES

CCS(=O)(=O)N1CCC[NH2+]CC1

2.2 Molecular Formula

C7H17N2O2S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
193.29 g/mol
Property Name
XLogP3-AA
Property Value
-0.4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
193.10107396 g/mol
Property Name
Monoisotopic Mass
Property Value
193.10107396 g/mol
Property Name
Topological Polar Surface Area
Property Value
62.4 A^2
Property Name
Heavy Atom Count
Property Value
12
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
220
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