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CID 28274239

PubChem CID
28274239
Structure
CID 28274239_small.png
Molecular Formula
Status
Non-live
Molecular Weight
312.5 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28274239.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,4-dimethyl-N-(3-piperazin-4-ium-1-ylpropyl)benzenesulfonamide

2.1.2 InChI

InChI=1S/C15H25N3O2S/c1-13-4-5-15(12-14(13)2)21(19,20)17-6-3-9-18-10-7-16-8-11-18/h4-5,12,16-17H,3,6-11H2,1-2H3/p+1

2.1.3 InChIKey

DDUMIHQNBIHKCG-UHFFFAOYSA-O

2.1.4 SMILES

CC1=C(C=C(C=C1)S(=O)(=O)NCCCN2CC[NH2+]CC2)C

2.2 Molecular Formula

C15H26N3O2S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
312.5 g/mol
Property Name
XLogP3-AA
Property Value
1.4
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
6
Property Name
Exact Mass
Property Value
312.17457325 g/mol
Property Name
Monoisotopic Mass
Property Value
312.17457325 g/mol
Property Name
Topological Polar Surface Area
Property Value
74.4 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
402
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