(NE)-N-[(dodecylsulfanyl)({[(4-methylphenyl)methyl]amino})methylidene]anilinium bromide

• ChemBase ID: 265209
• Molecular Formular: C27H41BrN2S
• Molecular Mass: 505.59684
• Monoisotopic Mass: 504.21738232
• SMILES: [NH+](=C(\NCc1ccc(cc1)C)/SCCCCCCCCCCCC)\c1ccccc1.[Br-]
• Canonical SMILES: CCCCCCCCCCCCS/C(=[NH+]/c1ccccc1)/NCc1ccc(cc1)C.[Br-]
• InChI: InChI=1S/C27H40N2S.BrH/c1-3-4-5-6-7-8-9-10-11-15-22-30-27(29-26-16-13-12-14-17-26)28-23-25-20-18-24(2)19-21-25;/h12-14,16-21H,3-11,15,22-23H2,1-2H3,(H,28,29);1H
• InChIKey: WPWLRJGABZRYHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (NE)-N-[(dodecylsulfanyl)({[(4-methylphenyl)methyl]amino})methylidene]anilinium bromide
• IUPAC Traditional name: (NE)-N-[(dodecylsulfanyl)({[(4-methylphenyl)methyl]amino})methylidene]anilinium bromide
• Synonyms: (NE)-N-[(dodecylsulfanyl)({[(4-methylphenyl)methyl]amino})methylidene]anilinium bromide

Database IDs

• MDL Number: MFCD14705705
• PubChem SID: 164321119
• PubChem CID: 47002348

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 9.574773
• LogD (pH = 7.4): 9.75191
• Log P: 9.754732
• Molar Refractivity: 145.6128 cm^3
• Polarizability: 52.77991 Å^3
• Polar Surface Area: 26.0 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 10.409

Product Information

• Purity: 95%