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CID 25662625

PubChem CID
25662625
Structure
CID 25662625_small.png
Molecular Formula
Status
Non-live
Molecular Weight
452.5 g/mol
Dates
  • Create:
    2009-05-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 25662625.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-[benzhydryl(methyl)amino]-2-oxoethyl]-[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylazanium

2.1.2 InChI

InChI=1S/C26H27F2N3O2/c1-3-31(17-23(32)29-25-21(27)15-10-16-22(25)28)18-24(33)30(2)26(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-16,26H,3,17-18H2,1-2H3,(H,29,32)/p+1

2.1.3 InChIKey

BXSNEPKDIGBDGU-UHFFFAOYSA-O

2.1.4 SMILES

Isomeric SMILES
CC[NH+](CC(=O)NC1=C(C=CC=C1F)F)CC(=O)N(C)C(C2=CC=CC=C2)C3=CC=CC=C3

2.2 Molecular Formula

C26H28F2N3O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
452.5 g/mol
Property Name
XLogP3-AA
Property Value
4.5
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
452.21495847 g/mol
Property Name
Monoisotopic Mass
Property Value
452.21495847 g/mol
Property Name
Topological Polar Surface Area
Property Value
53.9A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
595
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