2-(dodecylsulfanyl)-4,5-dihydro-1H-imidazole hydrobromide

• ChemBase ID: 267355
• Molecular Formular: C15H31BrN2S
• Molecular Mass: 351.38904
• Monoisotopic Mass: 350.139132
• SMILES: C1(=NCCN1)SCCCCCCCCCCCC.Br
• Canonical SMILES: CCCCCCCCCCCCSC1=NCCN1.Br
• InChI: InChI=1S/C15H30N2S.BrH/c1-2-3-4-5-6-7-8-9-10-11-14-18-15-16-12-13-17-15;/h2-14H2,1H3,(H,16,17);1H
• InChIKey: WBNSBJIHYUADSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dodecylsulfanyl)-4,5-dihydro-1H-imidazole hydrobromide
• IUPAC Traditional name: 2-(dodecylsulfanyl)-4,5-dihydro-1H-imidazole hydrobromide
• Synonyms: 2-(dodecylsulfanyl)-4,5-dihydro-1H-imidazole hydrobromide

Database IDs

• MDL Number: MFCD16547560
• PubChem SID: 164323265
• PubChem CID: 47003003

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1810021
• LogD (pH = 7.4): 4.293954
• Log P: 5.5198913
• Molar Refractivity: 82.9975 cm^3
• Polarizability: 32.595592 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.872

Product Information

• Purity: 95%