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CID 39382914

PubChem CID
39382914
Structure
CID 39382914_small.png
Molecular Formula
Status
Non-live
Molecular Weight
284.36 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39382914.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-methyl-3-piperazin-4-ium-1-ylsulfonylbenzamide

2.1.2 InChI

InChI=1S/C12H17N3O3S/c1-13-12(16)10-3-2-4-11(9-10)19(17,18)15-7-5-14-6-8-15/h2-4,9,14H,5-8H2,1H3,(H,13,16)/p+1

2.1.3 InChIKey

NCJMKZXWAQMZCZ-UHFFFAOYSA-O

2.1.4 SMILES

CNC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CC[NH2+]CC2

2.2 Molecular Formula

C12H18N3O3S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
284.36 g/mol
Property Name
XLogP3-AA
Property Value
-0.3
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
284.10688762 g/mol
Property Name
Monoisotopic Mass
Property Value
284.10688762 g/mol
Property Name
Topological Polar Surface Area
Property Value
91.5 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
412
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