(3-aminopropyl)[2-({2-[(3-aminopropyl)amino]ethyl}disulfanyl)ethyl]amine

• ChemBase ID: 162165
• Molecular Formular: C10H26N4S2
• Molecular Mass: 266.47024
• Monoisotopic Mass: 266.15988885
• SMILES: NCCCNCCSSCCNCCCN
• Canonical SMILES: NCCCNCCSSCCNCCCN
• InChI: InChI=1S/C10H26N4S2/c11-3-1-5-13-7-9-15-16-10-8-14-6-2-4-12/h13-14H,1-12H2
• InChIKey: OOSNVQHPVFTIIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-aminopropyl)[2-({2-[(3-aminopropyl)amino]ethyl}disulfanyl)ethyl]amine
• IUPAC Traditional name: (3-aminopropyl)[2-({2-[(3-aminopropyl)amino]ethyl}disulfanyl)ethyl]amine
• Synonyms: N,N''-(Dithiodi-2,1-ethanediyl)bis-1,3-propanediamine Tetrahydrobromide; NSC 358533 Tetrahydrobromide; WR 33278 Tetrahydrobromide; Bis[2-(3-aminopropylamino)ethyl]disulfide Tetrahydrobromide

Database IDs

• CAS Number: 127565-72-4
• PubChem SID: 162256300
• PubChem CID: 115059

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -13.093295
• LogD (pH = 7.4): -9.02429
• Log P: -1.3616507
• Molar Refractivity: 78.3916 cm^3
• Polarizability: 31.433962 Å^3
• Polar Surface Area: 76.1 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B405800

A metabolite of Amifostine (A576810).

REFERENCES

• Shaw, L., et al.: Drug Metab. Dispos., 22, 895 (1994)
• Srinivasan, V., et al.: Int. J. Radiat. Biol., 78, 535 (1994)