1,12-Bis-(3-methyl-1H-imidazolium-1-yl)dodecane dichloride

ID: ALA2323438

Chembl Id: CHEMBL2323438

PubChem CID: 71525148

Max Phase: Preclinical

Molecular Formula: C20H36Cl2N4

Molecular Weight: 332.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[n+]1ccn(CCCCCCCCCCCCn2cc[n+](C)c2)c1.[Cl-].[Cl-]

Standard InChI:  InChI=1S/C20H36N4.2ClH/c1-21-15-17-23(19-21)13-11-9-7-5-3-4-6-8-10-12-14-24-18-16-22(2)20-24;;/h15-20H,3-14H2,1-2H3;2*1H/q+2;;/p-2

Standard InChI Key:  NMTFXEUDAUHDPW-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: 332.54

Molecular Weight (Monoisotopic): 332.2929

AlogP: 3.54

#Rotatable Bonds: 13

Polar Surface Area: 17.62

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -2.98

CX LogD: -2.98

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.39

Np Likeness Score: -0.15

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]

Source

Source(1):

• Scientific Literature