N,N-dimethyl-N-hexadecyl-N-octylamonium bromide

ID: ALA5280868

Max Phase: Preclinical

Molecular Formula: C26H56BrN

Molecular Weight: 382.74

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H56N.BrH/c1-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-27(3,4)25-23-21-12-10-8-6-2;/h5-26H2,1-4H3;1H/q+1;/p-1

Standard InChI Key:  NJBTXHDSKWAAPK-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

 28 26  0  0  0  0  0  0  0  0999 V2000
   24.5983  -12.1547    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   23.7778  -11.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4839  -10.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1932  -11.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8993  -10.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6086  -11.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3147  -10.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0240  -11.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7302  -10.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4394  -11.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1456  -10.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8548  -11.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5610  -10.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2702  -11.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0685  -10.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7808  -12.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5633  -10.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3624  -11.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6531  -10.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9470  -11.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2377  -10.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5315  -11.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8223  -10.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1161  -11.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9764  -10.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6856  -11.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3918  -10.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1010  -11.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  2 15  1  0
  2 16  1  0
  2 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 14 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  CHG  2   1  -1   2   1
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 382.74

Molecular Weight (Monoisotopic): 382.4407

AlogP: 8.90

#Rotatable Bonds: 22

Polar Surface Area: 0.00

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.79

CX LogD: 5.79

Aromatic Rings: ┄

Heavy Atoms: 27

QED Weighted: 0.13

Np Likeness Score: 0.23

References

1. 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