(E)-N'-(furan-2-ylmethyl)(dodecylsulfanyl)methanimidamide hydrobromide

• ChemBase ID: 265536
• Molecular Formular: C18H33BrN2OS
• Molecular Mass: 405.43642
• Monoisotopic Mass: 404.14969669
• SMILES: C(=N\Cc1occc1)(/SCCCCCCCCCCCC)\N.Br
• Canonical SMILES: CCCCCCCCCCCCS/C(=N/Cc1ccco1)/N.Br
• InChI: InChI=1S/C18H32N2OS.BrH/c1-2-3-4-5-6-7-8-9-10-11-15-22-18(19)20-16-17-13-12-14-21-17;/h12-14H,2-11,15-16H2,1H3,(H2,19,20);1H
• InChIKey: ZCFPYCBHKAUJMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-(furan-2-ylmethyl)(dodecylsulfanyl)methanimidamide hydrobromide
• IUPAC Traditional name: (E)-N'-(furan-2-ylmethyl)dodecylsulfanylmethanimidamide hydrobromide
• Synonyms: (dodecylsulfanyl)-N'-(furan-2-ylmethyl)methanimidamide hydrobromide

Database IDs

• MDL Number: MFCD14705782
• PubChem SID: 164321446
• PubChem CID: 47002434

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9178014
• LogD (pH = 7.4): 5.214904
• Log P: 6.198527
• Molar Refractivity: 97.1954 cm^3
• Polarizability: 37.926243 Å^3
• Polar Surface Area: 51.52 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 7.895

Product Information

• Purity: 95%