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CID 25440424

PubChem CID
25440424
Structure
CID 25440424_small.png
Molecular Formula
Status
Non-live
Molecular Weight
480.4 g/mol
Dates
  • Create:
    2009-05-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 25440424.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium

2.1.2 InChI

InChI=1S/C23H28Cl2N4O3/c1-14-9-15(2)22(16(3)10-14)26-19(30)11-28(4)13-21(32)29(5)12-20(31)27-23-17(24)7-6-8-18(23)25/h6-10H,11-13H2,1-5H3,(H,26,30)(H,27,31)/p+1

2.1.3 InChIKey

IWMUIQPVUDFPJI-UHFFFAOYSA-O

2.1.4 SMILES

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

2.2 Molecular Formula

C23H29Cl2N4O3+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
480.4 g/mol
Property Name
XLogP3-AA
Property Value
3.9
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
479.1616712 g/mol
Property Name
Monoisotopic Mass
Property Value
479.1616712 g/mol
Property Name
Topological Polar Surface Area
Property Value
83 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
643
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