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CID 29149805

PubChem CID
29149805
Structure
CID 29149805_small.png
Molecular Formula
Status
Non-live
Molecular Weight
388.5 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29149805.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-1-ium-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one

2.1.2 InChI

InChI=1S/C22H33N3O3/c1-2-23-12-14-25(15-13-23)21(26)7-6-18-8-10-24(11-9-18)16-19-4-3-5-20-22(19)28-17-27-20/h3-5,18H,2,6-17H2,1H3/p+1

2.1.3 InChIKey

LZXLFBSMCGYCJT-UHFFFAOYSA-O

2.1.4 SMILES

CCN1CCN(CC1)C(=O)CCC2CC[NH+](CC2)CC3=C4C(=CC=C3)OCO4

2.2 Molecular Formula

C22H34N3O3+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
388.5 g/mol
Property Name
XLogP3-AA
Property Value
2.3
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
388.26001696 g/mol
Property Name
Monoisotopic Mass
Property Value
388.26001696 g/mol
Property Name
Topological Polar Surface Area
Property Value
46.5 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
501
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