1,1-dibenzylguanidine hydroiodide

• ChemBase ID: 268414
• Molecular Formular: C15H18IN3
• Molecular Mass: 367.22799
• Monoisotopic Mass: 367.05454559
• SMILES: C(=N)(N(Cc1ccccc1)Cc1ccccc1)N.I
• Canonical SMILES: NC(=N)N(Cc1ccccc1)Cc1ccccc1.I
• InChI: InChI=1S/C15H17N3.HI/c16-15(17)18(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14;/h1-10H,11-12H2,(H3,16,17);1H
• InChIKey: JECHZUQVPKPKNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dibenzylguanidine hydroiodide
• IUPAC Traditional name: 1,1-dibenzylguanidine hydroiodide
• Synonyms: 1,1-dibenzylguanidine hydroiodide

Database IDs

• MDL Number: MFCD16622110
• PubChem SID: 164324324
• PubChem CID: 47003309

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.33624876
• LogD (pH = 7.4): 0.33741623
• Log P: 2.7516928
• Molar Refractivity: 85.1533 cm^3
• Polarizability: 28.475782 Å^3
• Polar Surface Area: 53.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 2.498

Product Information

• Purity: 95%