1-{3-[(4-carbamimidamidobutyl)amino]propyl}guanidine

• ChemBase ID: 112110
• Molecular Formular: C9H23N7
• Molecular Mass: 229.32582
• Monoisotopic Mass: 229.20149377
• SMILES: NC(=N)NCCCCNCCCNC(=N)N
• Canonical SMILES: NC(=N)NCCCNCCCCNC(=N)N
• InChI: InChI=1S/C9H23N7/c10-8(11)15-6-2-1-4-14-5-3-7-16-9(12)13/h14H,1-7H2,(H4,10,11,15)(H4,12,13,16)
• InChIKey: KESWKVCUKVUPPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(4-carbamimidamidobutyl)amino]propyl}guanidine
• IUPAC Traditional name: 1-{3-[(4-carbamimidamidobutyl)amino]propyl}guanidine
• Synonyms: HIRUDONINE SULFATE

Database IDs

• CAS Number: 2465-97-6
• PubChem SID: 162098211
• PubChem CID: 159662

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 7
• LogD (pH = 5.5): -9.823701
• LogD (pH = 7.4): -8.740493
• Log P: -1.8171054
• Molar Refractivity: 86.3976 cm^3
• Polarizability: 24.844463 Å^3
• Polar Surface Area: 135.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05222595

MP Biomedicals Rare Chemical collection