1,3-bis[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1H-imidazol-3-ium bromide

• ChemBase ID: 80428
• Molecular Formular: C15H11BrCl2N2O2S2
• Molecular Mass: 466.20004
• Monoisotopic Mass: 463.88223696
• SMILES: [n+]1(cn(CC(=O)c2ccc(s2)Cl)cc1)CC(=O)c1ccc(s1)Cl.[Br-]
• Canonical SMILES: Clc1ccc(s1)C(=O)Cn1cc[n+](c1)CC(=O)c1ccc(s1)Cl.[Br-]
• InChI: InChI=1S/C15H11Cl2N2O2S2.BrH/c16-14-3-1-12(22-14)10(20)7-18-5-6-19(9-18)8-11(21)13-2-4-15(17)23-13;/h1-6,9H,7-8H2;1H/q+1;/p-1
• InChIKey: ZCNMVWDVIOZLRD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1H-imidazol-3-ium bromide
• IUPAC Traditional name: 1,3-bis[2-(5-chlorothiophen-2-yl)-2-oxoethyl]imidazol-1-ium bromide
• Synonyms: 1-(5-chloro-2-thienyl)-2-{1-[2-(5-chloro-2-thienyl)-2-oxoethyl]-1H-imidazol-3-ium-3-yl}ethan-1-one bromide

Database IDs

• MDL Number: MFCD00829808
• PubChem SID: 162067548
• PubChem CID: 2776106

CALCULATED PROPERTIES

• Acid pKa: 13.361566
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3604123
• LogD (pH = 7.4): 0.36041182
• Log P: 0.3604123
• Molar Refractivity: 90.3653 cm^3
• Polarizability: 35.407127 Å^3
• Polar Surface Area: 42.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true