1-cyano-3-[6-(3-cyanocarbamimidamido)hexyl]guanidine

• ChemBase ID: 162253
• Molecular Formular: C10H18N8
• Molecular Mass: 250.30352
• Monoisotopic Mass: 250.16544262
• SMILES: N(C(=N)NCCCCCCNC(=N)NC#N)C#N
• Canonical SMILES: N#CNC(=N)NCCCCCCNC(=N)NC#N
• InChI: InChI=1S/C10H18N8/c11-7-17-9(13)15-5-3-1-2-4-6-16-10(14)18-8-12/h1-6H2,(H3,13,15,17)(H3,14,16,18)
• InChIKey: YXZZOMVBHPCKMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyano-3-[6-(3-cyanocarbamimidamido)hexyl]guanidine; N-cyano-N'-[6-(N'-cyanocarbamimidamido)hexyl]guanidine
• IUPAC Traditional name: 1-cyano-3-[6-(3-cyanocarbamimidamido)hexyl]guanidine; N-cyano-N'-[6-(N'-cyanocarbamimidamido)hexyl]guanidine
• Synonyms: N’,N’’’’-Dicyano-N,N’’’-hexanediyl-di-guanidine; N,N’’’-1,6-Hexanediylbis(N’-cyanoguanidine); 1,6-Bis(cyano-guanidino)hexane; N,N'''-1,6-Hexanediylbis(N'-cyanoguanidine)

Database IDs

• CAS Number: 15894-70-9
• PubChem SID: 162256388
• PubChem CID: 85172

CALCULATED PROPERTIES

• Acid pKa: 10.019563
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -4.863375
• LogD (pH = 7.4): -3.1341667
• Log P: -0.10727265
• Molar Refractivity: 89.4768 cm^3
• Polarizability: 24.904043 Å^3
• Polar Surface Area: 143.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Water,
• Apperance: White Solid
• Melting Point: 207-209°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

Product Information

• Purity: 97%