1-(6-carbamimidamidohexyl)guanidine; sulfuric acid

• ChemBase ID: 162303
• Molecular Formular: C8H22N6O4S
• Molecular Mass: 298.36308
• Monoisotopic Mass: 298.14232421
• SMILES: NC(=N)NCCCCCCNC(=N)N.S(=O)(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.NC(=N)NCCCCCCNC(=N)N
• InChI: InChI=1S/C8H20N6.H2O4S/c9-7(10)13-5-3-1-2-4-6-14-8(11)12;1-5(2,3)4/h1-6H2,(H4,9,10,13)(H4,11,12,14);(H2,1,2,3,4)
• InChIKey: FNHVGMUTFGZIDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-carbamimidamidohexyl)guanidine; sulfuric acid
• IUPAC Traditional name: 1-(6-carbamimidamidohexyl)guanidine; sulfuric acid
• Synonyms: N,N'''-1,6-Hexanediylbis-guanidine Sulfate; Hexamethylenebis-guanidine sulfate; NSC 18769; 1,6-Bis(guanidino)hexane Sulfate

Database IDs

• CAS Number: 6966-26-3
• PubChem SID: 162256438
• PubChem CID: 227283

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): -5.454397
• LogD (pH = 7.4): -5.4508348
• Log P: -0.6235244
• Molar Refractivity: 78.0098 cm^3
• Polarizability: 21.479433 Å^3
• Polar Surface Area: 123.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Strong Aqueous Acid; Strong Aqueous Base
• Apperance: White Solid
• Melting Point: >300°C

Safety Information

• Storage Condition: Refrigerator