1-dodecylsulfanylcarboximidoyl-4-methylpiperidine hydrobromide

• ChemBase ID: 267354
• Molecular Formular: C19H39BrN2S
• Molecular Mass: 407.49536
• Monoisotopic Mass: 406.20173226
• SMILES: C(=N)(N1CCC(CC1)C)SCCCCCCCCCCCC.Br
• Canonical SMILES: CCCCCCCCCCCCSC(=N)N1CCC(CC1)C.Br
• InChI: InChI=1S/C19H38N2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-17-22-19(20)21-15-13-18(2)14-16-21;/h18,20H,3-17H2,1-2H3;1H
• InChIKey: RFYOXXDUBFURPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-dodecylsulfanylcarboximidoyl-4-methylpiperidine hydrobromide
• IUPAC Traditional name: 1-dodecylsulfanylcarboximidoyl-4-methylpiperidine hydrobromide
• Synonyms: 1-(dodecylsulfanyl)carboximidoyl-4-methylpiperidine hydrobromide

Database IDs

• MDL Number: MFCD16547559
• PubChem SID: 164323264
• PubChem CID: 47003001

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4539046
• LogD (pH = 7.4): 4.6021266
• Log P: 6.8671017
• Molar Refractivity: 112.47 cm^3
• Polarizability: 39.9782 Å^3
• Polar Surface Area: 27.09 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 8.139

Product Information

• Purity: 95%