bis(1-benzylguanidine); sulfuric acid

• ChemBase ID: 34275
• Molecular Formular: C16H24N6O4S
• Molecular Mass: 396.46456
• Monoisotopic Mass: 396.15797428
• SMILES: C(=N)(NCc1ccccc1)N.C(=N)(NCc1ccccc1)N.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.NC(=N)NCc1ccccc1.NC(=N)NCc1ccccc1
• InChI: InChI=1S/2C8H11N3.H2O4S/c2*9-8(10)11-6-7-4-2-1-3-5-7;1-5(2,3)4/h2*1-5H,6H2,(H4,9,10,11);(H2,1,2,3,4)
• InChIKey: SQYPEJLKAOZVHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1-benzylguanidine); sulfuric acid
• IUPAC Traditional name: bis(guanidine, benzyl-); sulfuric acid
• Synonyms: N-Benzylguanidine compound with sulfuric acid (2:1)

Database IDs

• MDL Number: MFCD01746693
• PubChem SID: 160997582
• PubChem CID: 44123848

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.6502007
• LogD (pH = 7.4): -1.6490582
• Log P: 0.76524353
• Molar Refractivity: 55.246 cm^3
• Polarizability: 17.007717 Å^3
• Polar Surface Area: 61.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false