An official website of the United States government

CID 40633758

PubChem CID
40633758
Structure
CID 40633758_small.png
Molecular Formula
Status
Non-live
Molecular Weight
363.5 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40633758.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-3,4,5-triethoxybenzamide

2.1.2 InChI

InChI=1S/C20H30N2O4/c1-4-24-17-11-15(12-18(25-5-2)19(17)26-6-3)20(23)21-16-13-22-9-7-14(16)8-10-22/h11-12,14,16H,4-10,13H2,1-3H3,(H,21,23)/p+1/t16-/m0/s1

2.1.3 InChIKey

XZJDVBNZCPRSLC-INIZCTEOSA-O

2.1.4 SMILES

CCOC1=CC(=CC(=C1OCC)OCC)C(=O)N[C@H]2C[NH+]3CCC2CC3

2.2 Molecular Formula

C20H31N2O4+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
363.5 g/mol
Property Name
XLogP3-AA
Property Value
2.8
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
363.22838247 g/mol
Property Name
Monoisotopic Mass
Property Value
363.22838247 g/mol
Property Name
Topological Polar Surface Area
Property Value
61.2 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
437
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