1,16-Bis(3-dodecyl-1H-imidazolium-1-yl)hexadecane dimesylate

ID: ALA4647547

Chembl Id: CHEMBL4647547

PubChem CID: 156020477

Max Phase: Preclinical

Molecular Formula: C48H94N4O6S2

Molecular Weight: 697.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCC[n+]1ccn(CCCCCCCCCCCCCCCCn2cc[n+](CCCCCCCCCCCC)c2)c1.CS(=O)(=O)[O-].CS(=O)(=O)[O-]

Standard InChI:  InChI=1S/C46H88N4.2CH4O3S/c1-3-5-7-9-11-13-21-25-29-33-37-47-41-43-49(45-47)39-35-31-27-23-19-17-15-16-18-20-24-28-32-36-40-50-44-42-48(46-50)38-34-30-26-22-14-12-10-8-6-4-2;2*1-5(2,3)4/h41-46H,3-40H2,1-2H3;2*1H3,(H,2,3,4)/q+2;;/p-2

Standard InChI Key:  DCODAFQEMNIYEB-UHFFFAOYSA-L

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 697.24

Molecular Weight (Monoisotopic): 696.6998

AlogP: 13.87

#Rotatable Bonds: 39

Polar Surface Area: 17.62

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 8.56

CX LogD: 8.56

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.05

Np Likeness Score: -0.08

References

1. Kocev A, Melamed J, Wang S, Kong X, Vlahakis JZ, Xu Y, Szarek WA, Brockhausen I..  (2020)  Inhibition of bacterial growth and galactosyltransferase activity of WbwC by α, ω-bis(3-alkyl-1H-imidazolium)alkane salts: Effect of varying carbon content.,  28  (11): [PMID:32312486] [10.1016/j.bmc.2020.115494]

Source

Source(1):

• Scientific Literature