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

ID: ALA4632983

Chembl Id: CHEMBL4632983

PubChem CID: 156009833

Max Phase: Preclinical

Molecular Formula: C36H70N4O6S2

Molecular Weight: 528.91

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C34H64N4.2CH4O3S/c1-3-5-7-21-25-35-29-31-37(33-35)27-23-19-17-15-13-11-9-10-12-14-16-18-20-24-28-38-32-30-36(34-38)26-22-8-6-4-2;2*1-5(2,3)4/h29-34H,3-28H2,1-2H3;2*1H3,(H,2,3,4)/q+2;;/p-2

Standard InChI Key:  JMVSHZWCGBPMQC-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: 528.91

Molecular Weight (Monoisotopic): 528.5120

AlogP: 9.19

#Rotatable Bonds: 27

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: 3.23

CX LogD: 3.23

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.08

Np Likeness Score: -0.11

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