N-[2-(4-methoxyphenyl)ethyl](dodecylsulfanyl)methanimidamide hydrobromide

• ChemBase ID: 259361
• Molecular Formular: C22H39BrN2OS
• Molecular Mass: 459.52686
• Monoisotopic Mass: 458.19664688
• SMILES: C(=N)(NCCc1ccc(cc1)OC)SCCCCCCCCCCCC.Br
• Canonical SMILES: CCCCCCCCCCCCSC(=N)NCCc1ccc(cc1)OC.Br
• InChI: InChI=1S/C22H38N2OS.BrH/c1-3-4-5-6-7-8-9-10-11-12-19-26-22(23)24-18-17-20-13-15-21(25-2)16-14-20;/h13-16H,3-12,17-19H2,1-2H3,(H2,23,24);1H
• InChIKey: RRBUKJCGKOSPDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)ethyl](dodecylsulfanyl)methanimidamide hydrobromide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)ethyl]dodecylsulfanylmethanimidamide hydrobromide
• Synonyms: (dodecylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]methanimidamide hydrobromide

Database IDs

• MDL Number: MFCD11858028
• PubChem SID: 164315271
• PubChem CID: 45791416

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.909272
• LogD (pH = 7.4): 5.014833
• Log P: 7.323203
• Molar Refractivity: 126.3155 cm^3
• Polarizability: 45.370724 Å^3
• Polar Surface Area: 45.11 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 8.067

Product Information

• Purity: 95%