4-{[5-(4-carbamimidoylphenoxy)pentyl]oxy}benzene-1-carboximidamide dihydrochloride

• ChemBase ID: 312931
• Molecular Formular: C19H26Cl2N4O2
• Molecular Mass: 413.34134
• Monoisotopic Mass: 412.14328145
• SMILES: c1(ccc(cc1)OCCCCCOc1ccc(cc1)C(=N)N)C(=N)N.Cl.Cl
• Canonical SMILES: NC(=N)c1ccc(cc1)OCCCCCOc1ccc(cc1)C(=N)N.Cl.Cl
• InChI: InChI=1S/C19H24N4O2.2ClH/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23;;/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23);2*1H
• InChIKey: HWURPQUPKQFGJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(4-carbamimidoylphenoxy)pentyl]oxy}benzene-1-carboximidamide dihydrochloride
• IUPAC Traditional name: pentamidine dihydrochloride
• Synonyms: Pentamidine HCl

Database IDs

• CAS Number: 50357-45-4

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.5083592
• LogD (pH = 7.4): -2.500071
• Log P: 2.322452
• Molar Refractivity: 120.5294 cm^3
• Polarizability: 37.864697 Å^3
• Polar Surface Area: 118.2 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: HCl