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CID 41119265

PubChem CID
41119265
Structure
CID 41119265_small.png
Molecular Formula
Status
Non-live
Molecular Weight
393.5 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 41119265.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(2-cyanoethyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-(4-methylphenyl)acetamide

2.1.2 InChI

InChI=1S/C23H28N4O2/c1-19-4-6-21(7-5-19)27(13-3-12-24)23(28)18-25-14-16-26(17-15-25)20-8-10-22(29-2)11-9-20/h4-11H,3,13-18H2,1-2H3/p+1

2.1.3 InChIKey

JDLADCYDOXDVNN-UHFFFAOYSA-O

2.1.4 SMILES

Isomeric SMILES
CC1=CC=C(C=C1)N(CCC#N)C(=O)C[NH+]2CCN(CC2)C3=CC=C(C=C3)OC

2.2 Molecular Formula

C23H29N4O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
393.5 g/mol
Property Name
XLogP3-AA
Property Value
3
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
393.22905118 g/mol
Property Name
Monoisotopic Mass
Property Value
393.22905118 g/mol
Property Name
Topological Polar Surface Area
Property Value
61A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
550
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