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CID 42344438

PubChem CID
42344438
Structure
CID 42344438_small.png
Molecular Formula
Status
Non-live
Molecular Weight
409.5 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42344438.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1S)-2-(1,3-benzodioxol-5-ylsulfonylamino)-1-(3,4-dimethoxyphenyl)ethyl]-dimethylazanium

2.1.2 InChI

InChI=1S/C19H24N2O6S/c1-21(2)15(13-5-7-16(24-3)18(9-13)25-4)11-20-28(22,23)14-6-8-17-19(10-14)27-12-26-17/h5-10,15,20H,11-12H2,1-4H3/p+1/t15-/m1/s1

2.1.3 InChIKey

ZGFKGEQROXWLGJ-OAHLLOKOSA-O

2.1.4 SMILES

C[NH+](C)[C@H](CNS(=O)(=O)C1=CC2=C(C=C1)OCO2)C3=CC(=C(C=C3)OC)OC

2.2 Molecular Formula

C19H25N2O6S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
409.5 g/mol
Property Name
XLogP3-AA
Property Value
2.2
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
409.14333270 g/mol
Property Name
Monoisotopic Mass
Property Value
409.14333270 g/mol
Property Name
Topological Polar Surface Area
Property Value
95.9 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
596
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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