(E)-[(3,5-dimethylpiperidin-1-yl)(methylsulfanyl)methylidene](furan-2-ylmethyl)amine hydroiodide

• ChemBase ID: 259403
• Molecular Formular: C14H23IN2OS
• Molecular Mass: 394.31469
• Monoisotopic Mass: 394.05758237
• SMILES: N1(/C(=N\Cc2occc2)/SC)CC(CC(C1)C)C.I
• Canonical SMILES: CS/C(=N/Cc1ccco1)/N1CC(C)CC(C1)C.I
• InChI: InChI=1S/C14H22N2OS.HI/c1-11-7-12(2)10-16(9-11)14(18-3)15-8-13-5-4-6-17-13;/h4-6,11-12H,7-10H2,1-3H3;1H/b15-14+
• InChIKey: HLHZDAHVFAQNLB-WPDLWGESSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-[(3,5-dimethylpiperidin-1-yl)(methylsulfanyl)methylidene](furan-2-ylmethyl)amine hydroiodide
• IUPAC Traditional name: (E)-[(3,5-dimethylpiperidin-1-yl)(methylsulfanyl)methylidene](furan-2-ylmethyl)amine hydroiodide
• Synonyms: (E)-[(3,5-dimethylpiperidin-1-yl)(methylsulfanyl)methylidene](furan-2-ylmethyl)amine hydroiodide

Database IDs

• MDL Number: MFCD12197010
• PubChem SID: 164315313
• PubChem CID: 42962662

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4411645
• LogD (pH = 7.4): 2.9390256
• Log P: 3.5417535
• Molar Refractivity: 77.6191 cm^3
• Polarizability: 29.822426 Å^3
• Polar Surface Area: 28.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 4.539

Product Information

• Purity: 95%