(Z)-N'-(oxolan-2-ylmethyl)(dodecylsulfanyl)methanimidamide hydrobromide

• ChemBase ID: 265534
• Molecular Formular: C18H37BrN2OS
• Molecular Mass: 409.46818
• Monoisotopic Mass: 408.18099681
• SMILES: C(=N\CC1OCCC1)(\SCCCCCCCCCCCC)/N.Br
• Canonical SMILES: CCCCCCCCCCCCS/C(=N\CC1CCCO1)/N.Br
• InChI: InChI=1S/C18H36N2OS.BrH/c1-2-3-4-5-6-7-8-9-10-11-15-22-18(19)20-16-17-13-12-14-21-17;/h17H,2-16H2,1H3,(H2,19,20);1H
• InChIKey: ZIBDBACEKPQJJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705780
• PubChem SID: 164321444
• PubChem CID: 47002430

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4591663
• LogD (pH = 7.4): 4.364795
• Log P: 5.832396
• Molar Refractivity: 98.4466 cm^3
• Polarizability: 38.801834 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 7.29

Product Information

• Purity: 95%