bis(2-benzylguanidine); sulfuric acid

• ChemBase ID: 275918
• Molecular Formular: C16H24N6O4S
• Molecular Mass: 396.46456
• Monoisotopic Mass: 396.15797428
• SMILES: S(=O)(=O)(O)O.C(=NCc1ccccc1)(N)N.C(=NCc1ccccc1)(N)N
• Canonical SMILES: OS(=O)(=O)O.NC(=NCc1ccccc1)N.NC(=NCc1ccccc1)N
• 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(2-benzylguanidine); sulfuric acid
• IUPAC Traditional name: bis(guanidine, benzyl-); sulfuric acid
• Synonyms: bis(2-benzylguanidine); sulfuric acid

Database IDs

• MDL Number: MFCD01746693
• PubChem SID: 164331828
• PubChem CID: 44123848

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7041048
• LogD (pH = 7.4): -1.7006779
• Log P: 0.71131015
• Molar Refractivity: 44.9532 cm^3
• Polarizability: 17.006617 Å^3
• Polar Surface Area: 64.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 0.374

Product Information

• Purity: 95%