N,N-dimethyl-N-octyldodecan-1-ammonium bromide

ID: ALA3593600

Chembl Id: CHEMBL3593600

PubChem CID: 23352804

Max Phase: Preclinical

Molecular Formula: C22H48BrN

Molecular Weight: 326.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCC[N+](C)(C)CCCCCCCC.[Br-]

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

Standard InChI Key:  GKWGLVAZUZYRCO-UHFFFAOYSA-M

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 326.63

Molecular Weight (Monoisotopic): 326.3781

AlogP: 7.34

#Rotatable Bonds: 18

Polar Surface Area: 0.00

Molecular Species:

HBA: 0

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.01

CX LogD: 4.01

Aromatic Rings: 0

Heavy Atoms: 23

QED Weighted: 0.18

Np Likeness Score: 0.27

References

1. Basilico N, Migotto M, Ilboudo DP, Taramelli D, Stradi R, Pini E..  (2015)  Modified quaternary ammonium salts as potential antimalarial agents.,  23  (15): [PMID:26081764] [10.1016/j.bmc.2015.05.055]

2. Soukup O, Benkova M, Dolezal R, Sleha R, Malinak D, Salajkova S, Markova A, Hympanova M, Prchal L, Ryskova L, Hobzova L, Sepčić K, Gunde-Cimerman N, Korabecny J, Jun D, Bostikova V, Bostik P, Marek J..  (2020)  The wide-spectrum antimicrobial effect of novel N-alkyl monoquaternary ammonium salts and their mixtures; the QSAR study against bacteria.,  206  [PMID:32853858] [10.1016/j.ejmech.2020.112584]

Source

Source(1):

• Scientific Literature