(E)-butyl[(dodecylsulfanyl)({[(4-methylphenyl)methyl]amino})methylidene]azanium bromide

• ChemBase ID: 264563
• Molecular Formular: C25H45BrN2S
• Molecular Mass: 485.6072
• Monoisotopic Mass: 484.24868245
• SMILES: C(=[NH+]\CCCC)(\NCc1ccc(cc1)C)/SCCCCCCCCCCCC.[Br-]
• Canonical SMILES: CCCC/[NH+]=C(\NCc1ccc(cc1)C)/SCCCCCCCCCCCC.[Br-]
• InChI: InChI=1S/C25H44N2S.BrH/c1-4-6-8-9-10-11-12-13-14-15-21-28-25(26-20-7-5-2)27-22-24-18-16-23(3)17-19-24;/h16-19H,4-15,20-22H2,1-3H3,(H,26,27);1H
• InChIKey: HKNFCDMSKKQTEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-butyl[(dodecylsulfanyl)({[(4-methylphenyl)methyl]amino})methylidene]azanium bromide
• IUPAC Traditional name: (E)-butyl[(dodecylsulfanyl)({[(4-methylphenyl)methyl]amino})methylidene]azanium bromide
• Synonyms: (E)-butyl[(dodecylsulfanyl)({[(4-methylphenyl)methyl]amino})methylidene]azanium bromide

Database IDs

• MDL Number: MFCD13368245
• PubChem SID: 164320473
• PubChem CID: 47002228

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 6.894816
• LogD (pH = 7.4): 7.905917
• Log P: 9.25321
• Molar Refractivity: 139.7088 cm^3
• Polarizability: 50.57351 Å^3
• Polar Surface Area: 26.0 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 10.561

Product Information

• Purity: 95%