An official website of the United States government

CID 40896708

PubChem CID
40896708
Structure
CID 40896708_small.png
Molecular Formula
Status
Non-live
Molecular Weight
431.9 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40896708.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl]azanium

2.1.2 InChI

InChI=1S/C22H27ClN4O3/c1-14-9-15(2)22(16(3)10-14)26-19(28)11-24-20(29)12-27(4)13-21(30)25-18-8-6-5-7-17(18)23/h5-10H,11-13H2,1-4H3,(H,24,29)(H,25,30)(H,26,28)/p+1

2.1.3 InChIKey

XCAWCFLFAHHSMS-UHFFFAOYSA-O

2.1.4 SMILES

CC1=CC(=C(C(=C1)C)NC(=O)CNC(=O)C[NH+](C)CC(=O)NC2=CC=CC=C2Cl)C

2.2 Molecular Formula

C22H28ClN4O3+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
431.9 g/mol
Property Name
XLogP3-AA
Property Value
3.1
Property Name
Hydrogen Bond Donor Count
Property Value
4
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
431.1849935 g/mol
Property Name
Monoisotopic Mass
Property Value
431.1849935 g/mol
Property Name
Topological Polar Surface Area
Property Value
91.7 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
591
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