3-benzyl-2-(benzylsulfanyl)-4,5-dihydro-1H-imidazol-3-ium chloride

• ChemBase ID: 81425
• Molecular Formular: C17H19ClN2S
• Molecular Mass: 318.86416
• Monoisotopic Mass: 318.0957473
• SMILES: [N+]1(=C(NCC1)SCc1ccccc1)Cc1ccccc1.[Cl-]
• Canonical SMILES: c1ccc(cc1)CSC1=[N+](CCN1)Cc1ccccc1.[Cl-]
• InChI: InChI=1S/C17H18N2S.ClH/c1-3-7-15(8-4-1)13-19-12-11-18-17(19)20-14-16-9-5-2-6-10-16;/h1-10H,11-14H2;1H
• InChIKey: ZRTQWQXMDKWZHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-2-(benzylsulfanyl)-4,5-dihydro-1H-imidazol-3-ium chloride
• IUPAC Traditional name: 1-benzyl-2-(benzylsulfanyl)-4,5-dihydro-3H-imidazol-1-ium chloride
• Synonyms: 3-benzyl-2-(benzylthio)-4,5-dihydro-1H-imidazol-3-ium chloride

Database IDs

• MDL Number: MFCD00278690
• PubChem SID: 162068544
• PubChem CID: 2777314

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.571923
• LogD (pH = 7.4): 0.571923
• Log P: 0.571923
• Molar Refractivity: 97.6527 cm^3
• Polarizability: 33.68948 Å^3
• Polar Surface Area: 15.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true