1-Methyl-4-phenyl-pyridinium bromide

ID: ALA108926

Cas Number: 39795-03-4

PubChem CID: 13359070

Max Phase: Preclinical

Molecular Formula: C12H12BrN

Molecular Weight: 170.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[n+]1ccc(-c2ccccc2)cc1.[Br-]

Standard InChI:  InChI=1S/C12H12N.BrH/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11;/h2-10H,1H3;1H/q+1;/p-1

Standard InChI Key:  YWBJXSSSCZBIDP-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.2042   -0.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958   -1.7542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875   -0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292   -1.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083   -1.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292   -0.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083   -0.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958   -2.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292    0.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875    1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  7  1  0
  4  2  2  0
  5  2  1  0
  6  4  1  0
  7  5  2  0
  8  3  1  0
  9  2  1  0
 10  8  1  0
 11  8  2  0
 12 10  2  0
 13 11  1  0
 14 13  2  0
  6  3  2  0
 12 14  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: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 170.24

Molecular Weight (Monoisotopic): 170.0964

AlogP: 2.18

#Rotatable Bonds: 1

Polar Surface Area: 3.88

Molecular Species: NEUTRAL

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -1.54

CX LogD: -1.54

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.58

Np Likeness Score: -0.19

References

1. Gessner W, Brossi A, Shen R, Abell CW..  (1985)  Synthesis and dihydropteridine reductase inhibitory effects of potential metabolites of the neurotoxin 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine.,  28  (3): [PMID:3871859] [10.1021/jm00381a009]

Source

Source(1):

• Scientific Literature