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CID 41304170

PubChem CID
41304170
Structure
CID 41304170_small.png
Molecular Formula
Status
Non-live
Molecular Weight
387.4 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 41304170.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-ethoxy-4-methoxy-2-nitro-N-(6-pyrrolidin-1-ylpyridin-1-ium-3-yl)benzamide

2.1.2 InChI

InChI=1S/C19H22N4O5/c1-3-28-17-10-14(15(23(25)26)11-16(17)27-2)19(24)21-13-6-7-18(20-12-13)22-8-4-5-9-22/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,21,24)/p+1

2.1.3 InChIKey

LVUUWCPMJDIOIJ-UHFFFAOYSA-O

2.1.4 SMILES

CCOC1=C(C=C(C(=C1)C(=O)NC2=C[NH+]=C(C=C2)N3CCCC3)[N+](=O)[O-])OC

2.2 Molecular Formula

C19H23N4O5+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
387.4 g/mol
Property Name
XLogP3-AA
Property Value
2.9
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
387.16684485 g/mol
Property Name
Monoisotopic Mass
Property Value
387.16684485 g/mol
Property Name
Topological Polar Surface Area
Property Value
111 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
537
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