(NE)-N-[amino(dodecylsulfanyl)methylidene]-2-methoxyethan-1-amine hydrobromide

• ChemBase ID: 265535
• Molecular Formular: C16H35BrN2OS
• Molecular Mass: 383.4309
• Monoisotopic Mass: 382.16534675
• SMILES: C(=N\CCOC)(/SCCCCCCCCCCCC)\N.Br
• Canonical SMILES: CCCCCCCCCCCCS/C(=N/CCOC)/N.Br
• InChI: InChI=1S/C16H34N2OS.BrH/c1-3-4-5-6-7-8-9-10-11-12-15-20-16(17)18-13-14-19-2;/h3-15H2,1-2H3,(H2,17,18);1H
• InChIKey: BVVKOPGXHKEZHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (NE)-N-[amino(dodecylsulfanyl)methylidene]-2-methoxyethan-1-amine hydrobromide
• IUPAC Traditional name: (NE)-N-[amino(dodecylsulfanyl)methylidene]-2-methoxyethanamine hydrobromide
• Synonyms: (NE)-N-[amino(dodecylsulfanyl)methylidene]-2-methoxyethan-1-amine hydrobromide

Database IDs

• MDL Number: MFCD14705781
• PubChem SID: 164321445
• PubChem CID: 47002432

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.987609
• LogD (pH = 7.4): 3.8398187
• Log P: 5.3668313
• Molar Refractivity: 91.2354 cm^3
• Polarizability: 35.846867 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 6.812

Product Information

• Purity: 95%