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CID 51647268

PubChem CID
51647268
Structure
CID 51647268_small.png
Molecular Formula
Status
Non-live
Molecular Weight
344.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51647268.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-(piperidin-1-ium-1-ylmethyl)benzamide

2.1.2 InChI

InChI=1S/C20H29N3O2/c24-19(23-14-4-5-15-23)10-11-21-20(25)18-8-6-17(7-9-18)16-22-12-2-1-3-13-22/h6-9H,1-5,10-16H2,(H,21,25)/p+1

2.1.3 InChIKey

BJZQNYIEWMYJLW-UHFFFAOYSA-O

2.1.4 SMILES

C1CC[NH+](CC1)CC2=CC=C(C=C2)C(=O)NCCC(=O)N3CCCC3

2.2 Molecular Formula

C20H30N3O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
344.5 g/mol
Property Name
XLogP3-AA
Property Value
1.8
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
344.23380221 g/mol
Property Name
Monoisotopic Mass
Property Value
344.23380221 g/mol
Property Name
Topological Polar Surface Area
Property Value
53.9 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
434
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