N-benzyl(dodecylsulfanyl)methanimidamide hydrobromide

• ChemBase ID: 259360
• Molecular Formular: C20H35BrN2S
• Molecular Mass: 415.4743
• Monoisotopic Mass: 414.17043213
• SMILES: C(=N)(NCc1ccccc1)SCCCCCCCCCCCC.Br
• Canonical SMILES: CCCCCCCCCCCCSC(=N)NCc1ccccc1.Br
• InChI: InChI=1S/C20H34N2S.BrH/c1-2-3-4-5-6-7-8-9-10-14-17-23-20(21)22-18-19-15-12-11-13-16-19;/h11-13,15-16H,2-10,14,17-18H2,1H3,(H2,21,22);1H
• InChIKey: CJUSCOBNOAQABW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl(dodecylsulfanyl)methanimidamide hydrobromide
• IUPAC Traditional name: N-benzyldodecylsulfanylmethanimidamide hydrobromide
• Synonyms: N-benzyl(dodecylsulfanyl)methanimidamide hydrobromide

Database IDs

• MDL Number: MFCD11858027
• PubChem SID: 164315270
• PubChem CID: 42962652

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.782242
• LogD (pH = 7.4): 5.079117
• Log P: 7.1922135
• Molar Refractivity: 115.0973 cm^3
• Polarizability: 41.114895 Å^3
• Polar Surface Area: 35.88 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 7.719

Product Information

• Purity: 95%