N1,N6-bis(biphenyl-4-ylmethyl)-N1,N1,N6,N6-tetramethylhexane-1,6-diaminium bromide

ID: ALA3276409

Chembl Id: CHEMBL3276409

PubChem CID: 90643771

Max Phase: Preclinical

Molecular Formula: C36H46Br2N2

Molecular Weight: 506.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[N+](C)(CCCCCC[N+](C)(C)Cc1ccc(-c2ccccc2)cc1)Cc1ccc(-c2ccccc2)cc1.[Br-].[Br-]

Standard InChI:  InChI=1S/C36H46N2.2BrH/c1-37(2,29-31-19-23-35(24-20-31)33-15-9-7-10-16-33)27-13-5-6-14-28-38(3,4)30-32-21-25-36(26-22-32)34-17-11-8-12-18-34;;/h7-12,15-26H,5-6,13-14,27-30H2,1-4H3;2*1H/q+2;;/p-2

Standard InChI Key:  ACHIJGBTXQERKM-UHFFFAOYSA-L

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: 506.78

Molecular Weight (Monoisotopic): 506.3650

AlogP: 8.43

#Rotatable Bonds: 13

Polar Surface Area: 0.00

Molecular Species: NEUTRAL

HBA: ┄

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.09

CX LogD: 0.09

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.13

Np Likeness Score: 0.03

References

1. Chen WS, Cocolas GH, Cavallito CJ, Chai KJ..  (1977)  Potent reversible anticholinesterase agents. Bis- and mono-N-substituted benzoquinolinium halides.,  20  (12): [PMID:592327] [10.1021/jm00222a016]

Source

Source(1):

• Scientific Literature