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CID 25706915

PubChem CID
25706915
Structure
CID 25706915_small.png
Molecular Formula
Status
Non-live
Molecular Weight
380.3 g/mol
Dates
  • Create:
    2009-05-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 25706915.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3,4-dichlorophenyl)methyl-methyl-[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]azanium

2.1.2 InChI

InChI=1S/C20H24Cl2N2O/c1-13(2)16-6-8-17(9-7-16)23-20(25)14(3)24(4)12-15-5-10-18(21)19(22)11-15/h5-11,13-14H,12H2,1-4H3,(H,23,25)/p+1/t14-/m0/s1

2.1.3 InChIKey

DXNIJQPGDKQYNI-AWEZNQCLSA-O

2.1.4 SMILES

C[C@@H](C(=O)NC1=CC=C(C=C1)C(C)C)[NH+](C)CC2=CC(=C(C=C2)Cl)Cl

2.2 Molecular Formula

C20H25Cl2N2O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
380.3 g/mol
Property Name
XLogP3-AA
Property Value
5.4
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
379.1343938 g/mol
Property Name
Monoisotopic Mass
Property Value
379.1343938 g/mol
Property Name
Topological Polar Surface Area
Property Value
33.5 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
424
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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