N,N'-diethyl(dodecylsulfanyl)methanimidamide hydrobromide

• ChemBase ID: 284719
• Molecular Formular: C17H37BrN2S
• Molecular Mass: 381.45808
• Monoisotopic Mass: 380.18608219
• SMILES: C(=N\CC)(\NCC)/SCCCCCCCCCCCC.Br
• Canonical SMILES: CCCCCCCCCCCCS/C(=N/CC)/NCC.Br
• InChI: InChI=1S/C17H36N2S.BrH/c1-4-7-8-9-10-11-12-13-14-15-16-20-17(18-5-2)19-6-3;/h4-16H2,1-3H3,(H,18,19);1H
• InChIKey: IMLDNRWXAFOFJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N'-diethyl(dodecylsulfanyl)methanimidamide hydrobromide
• IUPAC Traditional name: N,N'-diethyldodecylsulfanylmethanimidamide hydrobromide
• Synonyms: N,N'-diethyl(dodecylsulfanyl)methanimidamide hydrobromide

Database IDs

• MDL Number: MFCD01694637
• PubChem SID: 180670250
• PubChem CID: 113700

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9993298
• LogD (pH = 7.4): 4.4355392
• Log P: 6.405032
• Molar Refractivity: 94.4637 cm^3
• Polarizability: 37.02452 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 6.414

Product Information

• Purity: 95%