N-(4-aminobutyl)guanidine sulfate

• ChemBase ID: 795864
• Molecular Formular: C5H14N4O4S--
• Molecular Mass: 226.25406
• Monoisotopic Mass: 226.07357595
• SMILES: S(=O)(=O)([O-])[O-].N(C(=N)N)CCCCN
• Canonical SMILES: [O-]S(=O)(=O)[O-].NCCCCNC(=N)N
• InChI: InChI=1S/C5H14N4.H2O4S/c6-3-1-2-4-9-5(7)8;1-5(2,3)4/h1-4,6H2,(H4,7,8,9);(H2,1,2,3,4)/p-2
• InChIKey: PTAYFGHRDOMJGC-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminobutyl)guanidine sulfate
• IUPAC Traditional name: agmatine sulfate
• Synonyms: 1-(4-AMinobutyl)guanidine sulfate

Database IDs

• CAS Number: 2482-00-0

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -6.6034675
• LogD (pH = 7.4): -5.886967
• Log P: -1.1788911
• Molar Refractivity: 48.0932 cm^3
• Polarizability: 14.466821 Å^3
• Polar Surface Area: 87.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%