Dodecyl-(1-methyl-1H-pyridin-4-ylidene)-amine; hydriodide

ID: ALA544047

PubChem CID: 14576933

Max Phase: Preclinical

Molecular Formula: C18H33IN2

Molecular Weight: 276.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCN=c1ccn(C)cc1.I

Standard InChI:  InChI=1S/C18H32N2.HI/c1-3-4-5-6-7-8-9-10-11-12-15-19-18-13-16-20(2)17-14-18;/h13-14,16-17H,3-12,15H2,1-2H3;1H

Standard InChI Key:  YECACBXQRDKQBS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 20  0  0  0  0  0  0  0  0999 V2000
    5.0987   -0.0002    0.0000 I   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
    2.3383   -1.3500    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
   -5.2003    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8989    0.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6002    1.4750    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
   -9.0990    0.7364    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
  -11.6990    0.7318    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
  -14.2989    0.7273    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
  -17.9394    1.3206    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
 10 11  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 13 19  1  0
 18 19  1  0
 11 20  1  0
 14 20  1  0
 12 21  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: 276.47

Molecular Weight (Monoisotopic): 276.2565

AlogP: 4.85

#Rotatable Bonds: 11

Polar Surface Area: 17.29

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.54

CX LogP: 5.77

CX LogD: 2.82

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.51

Np Likeness Score: -0.07

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