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CID 39079671

PubChem CID
39079671
Structure
CID 39079671_small.png
Molecular Formula
Status
Non-live
Molecular Weight
335.4 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39079671.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[5-amino-4-methoxycarbonyl-3-(2-methoxy-5-methylphenyl)thiophen-2-yl]methyl-dimethylazanium

2.1.2 InChI

InChI=1S/C17H22N2O3S/c1-10-6-7-12(21-4)11(8-10)14-13(9-19(2)3)23-16(18)15(14)17(20)22-5/h6-8H,9,18H2,1-5H3/p+1

2.1.3 InChIKey

ODMXNROKMIVLFY-UHFFFAOYSA-O

2.1.4 SMILES

CC1=CC(=C(C=C1)OC)C2=C(SC(=C2C(=O)OC)N)C[NH+](C)C

2.2 Molecular Formula

C17H23N2O3S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
335.4 g/mol
Property Name
XLogP3-AA
Property Value
3.5
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
335.14293877 g/mol
Property Name
Monoisotopic Mass
Property Value
335.14293877 g/mol
Property Name
Topological Polar Surface Area
Property Value
94.2 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
407
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