1,18-Bis-(3-methyl-1H-imidazolium-1-yl)octadecane dichloride

ID: ALA2323427

Chembl Id: CHEMBL2323427

PubChem CID: 71525196

Max Phase: Preclinical

Molecular Formula: C26H48Cl2N4

Molecular Weight: 416.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[n+]1ccn(CCCCCCCCCCCCCCCCCCn2cc[n+](C)c2)c1.[Cl-].[Cl-]

Standard InChI:  InChI=1S/C26H48N4.2ClH/c1-27-21-23-29(25-27)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-30-24-22-28(2)26-30;;/h21-26H,3-20H2,1-2H3;2*1H/q+2;;/p-2

Standard InChI Key:  ODMXEYVYOCQRSZ-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: 416.70

Molecular Weight (Monoisotopic): 416.3868

AlogP: 5.88

#Rotatable Bonds: 19

Polar Surface Area: 17.62

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -0.31

CX LogD: -0.31

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.20

Np Likeness Score: -0.12

References

1. Gao Y, Vlahakis JZ, Szarek WA, Brockhausen I..  (2013)  Selective inhibition of glycosyltransferases by bivalent imidazolium salts.,  21  (5): [PMID:23375091] [10.1016/j.bmc.2012.12.034]

2. 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