Nonyl-(1-octyl-1H-pyridin-4-ylidene)-amine hydrobromide

ID: ALA542138

PubChem CID: 14198650

Max Phase: Preclinical

Molecular Formula: C22H41BrN2

Molecular Weight: 332.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Br.CCCCCCCCCN=c1ccn(CCCCCCCC)cc1

Standard InChI:  InChI=1S/C22H40N2.BrH/c1-3-5-7-9-11-12-14-18-23-22-16-20-24(21-17-22)19-15-13-10-8-6-4-2;/h16-17,20-21H,3-15,18-19H2,1-2H3;1H

Standard InChI Key:  WJMAMMDVOKMTPF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 24  0  0  0  0  0  0  0  0999 V2000
   11.7667   -4.9917    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6792   -6.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9167   -5.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9167   -6.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0917   -5.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0917   -6.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3375   -6.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1625   -6.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   -6.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5750   -6.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4417   -5.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000   -6.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1375   -3.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1042   -8.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2792   -8.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625   -3.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6292   -7.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167   -5.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917   -4.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750   -4.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0417   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8667   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8042   -7.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5167   -9.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  2  0
  4  6  2  0
  5  2  1  0
  6  2  1  0
  7  4  1  0
  8  7  2  0
  9  2  1  0
 10  8  1  0
 11  9  1  0
 12 10  1  0
 13 16  1  0
 14 15  1  0
 15 22  1  0
 16 20  1  0
 17 23  1  0
 18 11  1  0
 19 18  1  0
 20 19  1  0
 21 17  1  0
 22 21  1  0
 23 12  1  0
 24 13  1  0
 25 14  1  0
  3  7  1  0
M  END

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: 332.58

Molecular Weight (Monoisotopic): 332.3191

AlogP: 6.50

#Rotatable Bonds: 15

Polar Surface Area: 17.29

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.60

CX LogP: 7.54

CX LogD: 4.55

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.33

Np Likeness Score: -0.26

References

1. Wentland MP, Bailey DM, Powles RG, Slee AM, Sedlock DM..  (1988)  The in vitro dental plaque inhibitory properties of a series of N-[1-alkyl-4(1H)-pyridinylidene]alkylamines.,  31  (10): [PMID:3172139] [10.1021/jm00118a030]

Source

Source(1):

• Scientific Literature