ID: ALA2287056

Max Phase: Preclinical

Molecular Formula: C30H53Cl2NO3

Molecular Weight: 546.66

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.O=C([O-])COc1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C22H48N.C8H6Cl2O3/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;9-5-1-2-7(6(10)3-5)13-4-8(11)12/h5-22H2,1-4H3;1-3H,4H2,(H,11,12)/q+1;/p-1

Standard InChI Key:  QATORPWGMHIFSU-UHFFFAOYSA-M

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

Properties

Molecular Weight: 546.66

Molecular Weight (Monoisotopic): 545.3402

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, Materna K, Janus E, Kardasz P, Praczyk T.  (2012)  2,4-D based herbicidal ionic liquids,  68  (22): [10.1016/j.tet.2012.03.065]

Source

Source(1):

• Scientific Literature