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CID 51632691

PubChem CID
51632691
Structure
CID 51632691_small.png
Molecular Formula
Status
Non-live
Molecular Weight
248.34 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51632691.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(3,4-dimethylphenyl)-2-piperazin-4-ium-1-ylacetamide

2.1.2 InChI

InChI=1S/C14H21N3O/c1-11-3-4-13(9-12(11)2)16-14(18)10-17-7-5-15-6-8-17/h3-4,9,15H,5-8,10H2,1-2H3,(H,16,18)/p+1

2.1.3 InChIKey

CQPLOGSDGJLCPY-UHFFFAOYSA-O

2.1.4 SMILES

CC1=C(C=C(C=C1)NC(=O)CN2CC[NH2+]CC2)C

2.2 Molecular Formula

C14H22N3O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
248.34 g/mol
Property Name
XLogP3
Property Value
1.5
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
3
Property Name
Exact Mass
Property Value
248.176287334 g/mol
Property Name
Monoisotopic Mass
Property Value
248.176287334 g/mol
Property Name
Topological Polar Surface Area
Property Value
49 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
276
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