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CID 42540557

PubChem CID
42540557
Structure
CID 42540557_small.png
Molecular Formula
Status
Non-live
Molecular Weight
493.7 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42540557.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 2-[ethyl(2-methylprop-2-enyl)sulfamoyl]-6-[(4-methoxy-3-methylphenyl)methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

2.1.2 InChI

InChI=1S/C24H32N2O5S2/c1-7-26(13-16(2)3)33(28,29)24-22(23(27)31-6)19-10-11-25(15-21(19)32-24)14-18-8-9-20(30-5)17(4)12-18/h8-9,12H,2,7,10-11,13-15H2,1,3-6H3/p+1

2.1.3 InChIKey

UDURFQFPEIMQOM-UHFFFAOYSA-O

2.1.4 SMILES

CCN(CC(=C)C)S(=O)(=O)C1=C(C2=C(S1)C[NH+](CC2)CC3=CC(=C(C=C3)OC)C)C(=O)OC

2.2 Molecular Formula

C24H33N2O5S2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
493.7 g/mol
Property Name
XLogP3-AA
Property Value
4.3
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
10
Property Name
Exact Mass
Property Value
493.18308950 g/mol
Property Name
Monoisotopic Mass
Property Value
493.18308950 g/mol
Property Name
Topological Polar Surface Area
Property Value
114A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
799
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