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CID 51598915

PubChem CID
51598915
Structure
CID 51598915_small.png
Molecular Formula
Status
Non-live
Molecular Weight
333.4 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51598915.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(4-methylpiperazin-4-ium-1-yl)ethanone

2.1.2 InChI

InChI=1S/C18H28N4O2/c1-19-7-9-20(10-8-19)15-18(23)22-13-11-21(12-14-22)16-5-3-4-6-17(16)24-2/h3-6H,7-15H2,1-2H3/p+1

2.1.3 InChIKey

JMOYZEFHJQFXOO-UHFFFAOYSA-O

2.1.4 SMILES

C[NH+]1CCN(CC1)CC(=O)N2CCN(CC2)C3=CC=CC=C3OC

2.2 Molecular Formula

C18H29N4O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
333.4 g/mol
Property Name
XLogP3-AA
Property Value
1.2
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
4
Property Name
Exact Mass
Property Value
333.22905118 g/mol
Property Name
Monoisotopic Mass
Property Value
333.22905118 g/mol
Property Name
Topological Polar Surface Area
Property Value
40.5 A^2
Property Name
Heavy Atom Count
Property Value
24
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
404
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