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CID 23188682

PubChem CID
23188682
Structure
CID 23188682_small.png
Molecular Formula
Status
Non-live
Molecular Weight
411.3 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 23188682.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-chloro-4-(4-chlorophenoxy)-1-(1,3-dioxolan-2-ylmethyl)-4-methyl-3-phenyl-1,2,4-triazolidin-4-ium

2.1.2 InChI

InChI=1S/C19H22Cl2N3O3/c1-24(27-17-9-7-16(20)8-10-17)14-22(13-18-25-11-12-26-18)23(21)19(24)15-5-3-2-4-6-15/h2-10,18-19H,11-14H2,1H3/q+1

2.1.3 InChIKey

FHFBTOVOVTVIIP-UHFFFAOYSA-N

2.1.4 SMILES

C[N+]1(CN(N(C1C2=CC=CC=C2)Cl)CC3OCCO3)OC4=CC=C(C=C4)Cl

2.2 Molecular Formula

C19H22Cl2N3O3+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
411.3 g/mol
Property Name
XLogP3-AA
Property Value
4.5
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
410.1038220 g/mol
Property Name
Monoisotopic Mass
Property Value
410.1038220 g/mol
Property Name
Topological Polar Surface Area
Property Value
34.2 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
483
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
2
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