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CID 27242581

PubChem CID
27242581
Structure
CID 27242581_small.png
Molecular Formula
Status
Non-live
Molecular Weight
353.5 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 27242581.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(3,4-dimethylphenyl)-3-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]urea

2.1.2 InChI

InChI=1S/C21H28N4O/c1-17-8-9-19(16-18(17)2)23-21(26)22-10-11-24-12-14-25(15-13-24)20-6-4-3-5-7-20/h3-9,16H,10-15H2,1-2H3,(H2,22,23,26)/p+1

2.1.3 InChIKey

ZIECKQYPBMAPPG-UHFFFAOYSA-O

2.1.4 SMILES

CC1=C(C=C(C=C1)NC(=O)NCC[NH+]2CCN(CC2)C3=CC=CC=C3)C

2.2 Molecular Formula

C21H29N4O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
353.5 g/mol
Property Name
XLogP3-AA
Property Value
3.3
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
353.23413656 g/mol
Property Name
Monoisotopic Mass
Property Value
353.23413656 g/mol
Property Name
Topological Polar Surface Area
Property Value
48.8 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
430
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