An official website of the United States government

CID 26599573

PubChem CID
26599573
Structure
CID 26599573_small.png
Molecular Formula
Status
Non-live
Molecular Weight
494.4 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 26599573.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-(2,4-dichloroanilino)-2-oxoethyl]-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-propylazanium

2.1.2 InChI

InChI=1S/C24H30Cl2N4O3/c1-5-11-30(14-22(32)27-20-10-9-18(25)12-19(20)26)15-23(33)29(4)13-21(31)28-24-16(2)7-6-8-17(24)3/h6-10,12H,5,11,13-15H2,1-4H3,(H,27,32)(H,28,31)/p+1

2.1.3 InChIKey

SGFDOVZQGUSPEO-UHFFFAOYSA-O

2.1.4 SMILES

CCC[NH+](CC(=O)NC1=C(C=C(C=C1)Cl)Cl)CC(=O)N(C)CC(=O)NC2=C(C=CC=C2C)C

2.2 Molecular Formula

C24H31Cl2N4O3+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
494.4 g/mol
Property Name
XLogP3-AA
Property Value
4.5
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
10
Property Name
Exact Mass
Property Value
493.1773213 g/mol
Property Name
Monoisotopic Mass
Property Value
493.1773213 g/mol
Property Name
Topological Polar Surface Area
Property Value
83 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
656
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