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CID 25275213

PubChem CID
25275213
Structure
CID 25275213_small.png
Molecular Formula
Status
Non-live
Molecular Weight
380.5 g/mol
Dates
  • Create:
    2009-05-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 25275213.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-ethyl-N-[[1-[2-(2-methylphenyl)ethyl]piperidin-1-ium-4-yl]methyl]-2-pyridin-2-ylacetamide

2.1.2 InChI

InChI=1S/C24H33N3O/c1-3-27(24(28)18-23-10-6-7-14-25-23)19-21-11-15-26(16-12-21)17-13-22-9-5-4-8-20(22)2/h4-10,14,21H,3,11-13,15-19H2,1-2H3/p+1

2.1.3 InChIKey

TUODNNJXTPNOLT-UHFFFAOYSA-O

2.1.4 SMILES

CCN(CC1CC[NH+](CC1)CCC2=CC=CC=C2C)C(=O)CC3=CC=CC=N3

2.2 Molecular Formula

C24H34N3O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
380.5 g/mol
Property Name
XLogP3-AA
Property Value
3.8
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
380.270187717 g/mol
Property Name
Monoisotopic Mass
Property Value
380.270187717 g/mol
Property Name
Topological Polar Surface Area
Property Value
37.6 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
461
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