Nonyl-(1-nonyl-1H-pyridin-4-ylidene)-amine hydrochloride

ID: ALA555270

PubChem CID: 14198652

Max Phase: Preclinical

Molecular Formula: C23H43ClN2

Molecular Weight: 346.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCN=c1ccn(CCCCCCCCC)cc1.Cl

Standard InChI:  InChI=1S/C23H42N2.ClH/c1-3-5-7-9-11-13-15-19-24-23-17-21-25(22-18-23)20-16-14-12-10-8-6-4-2;/h17-18,21-22H,3-16,19-20H2,1-2H3;1H

Standard InChI Key:  ALQVHVRNUYLZFU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 25  0  0  0  0  0  0  0  0999 V2000
   10.2815   -4.5094    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4833   -9.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0003    1.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6990    0.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4855   -8.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4003    1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8003    1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1894   -6.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873   -7.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0990    0.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5213  -10.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0386    0.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0
  3  5  2  0
  2  6  1  0
  4  6  2  0
  3  7  1  0
  4  7  1  0
  7  8  2  0
  2  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
 14 15  1  0
 13 16  1  0
 15 17  1  0
 12 18  1  0
 18 19  1  0
 11 20  1  0
 20 21  1  0
 21 22  1  0
 16 23  1  0
 22 23  1  0
 17 24  1  0
 19 24  1  0
 13 25  1  0
 14 26  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: 346.60

Molecular Weight (Monoisotopic): 346.3348

AlogP: 6.89

#Rotatable Bonds: 16

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: 7.99

CX LogD: 4.99

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.29

Np Likeness Score: -0.25

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