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CID 51621272

PubChem CID
51621272
Structure
CID 51621272_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 51621272.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-cycloheptyl-2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]acetamide

2.1.2 InChI

InChI=1S/C21H33N3O/c1-18-7-6-8-19(15-18)16-23-11-13-24(14-12-23)17-21(25)22-20-9-4-2-3-5-10-20/h6-8,15,20H,2-5,9-14,16-17H2,1H3,(H,22,25)/p+1

2.1.3 InChIKey

OYFYEXYBFGHQSE-UHFFFAOYSA-O

2.1.4 SMILES

CC1=CC(=CC=C1)C[NH+]2CCN(CC2)CC(=O)NC3CCCCCC3

2.2 Molecular Formula

C21H34N3O+

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
3.6
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
5
Property Name
Exact Mass
Property Value
344.270187717 g/mol
Property Name
Monoisotopic Mass
Property Value
344.270187717 g/mol
Property Name
Topological Polar Surface Area
Property Value
36.8 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
398
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