An official website of the United States government

CID 26317850

PubChem CID
26317850
Structure
CID 26317850_small.png
Molecular Formula
Status
Non-live
Molecular Weight
345.5 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 26317850.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(3R)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-1-ium-3-yl]-1-pyrrolidin-1-ylpropan-1-one

2.1.2 InChI

InChI=1S/C20H28N2O3/c23-19(22-11-1-2-12-22)9-8-16-5-4-10-21(13-16)14-17-6-3-7-18-20(17)25-15-24-18/h3,6-7,16H,1-2,4-5,8-15H2/p+1/t16-/m1/s1

2.1.3 InChIKey

JYCYIRIQAVIXMQ-MRXNPFEDSA-O

2.1.4 SMILES

C1CCN(C1)C(=O)CC[C@H]2CCC[NH+](C2)CC3=C4C(=CC=C3)OCO4

2.2 Molecular Formula

C20H29N2O3+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
345.5 g/mol
Property Name
XLogP3-AA
Property Value
2.6
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
345.21781779 g/mol
Property Name
Monoisotopic Mass
Property Value
345.21781779 g/mol
Property Name
Topological Polar Surface Area
Property Value
43.2 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
452
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