1-chloro-N,N,N-trimethylmethanaminium 2-(4-chloro-2-methylphenoxy)acetate

ID: ALA2269150

Chembl Id: CHEMBL2269150

PubChem CID: 76315878

Max Phase: Preclinical

Molecular Formula: C13H19Cl2NO3

Molecular Weight: 308.21

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[N+](C)(C)CCl.Cc1cc(Cl)ccc1OCC(=O)[O-]

Standard InChI:  InChI=1S/C9H9ClO3.C4H11ClN/c1-6-4-7(10)2-3-8(6)13-5-9(11)12;1-6(2,3)4-5/h2-4H,5H2,1H3,(H,11,12);4H2,1-3H3/q;+1/p-1

Standard InChI Key:  GYGWIBOQMMANDF-UHFFFAOYSA-M

Alternative Forms

1. Parent:

   

   ALA2269150

   2-(4-Chloro-2-methylphenoxy)acetate;chloromethyl(trimethyl)azanium

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 308.21

Molecular Weight (Monoisotopic): 307.0742

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Pernak J, Syguda A, Janiszewska D, Materna K, Praczyk T.  (2011)  Ionic liquids with herbicidal anions,  67  (26): [10.1016/j.tet.2011.05.016]

Source

Source(1):

• Scientific Literature