{2-[(2-{bis[(2-13C)ethyl]amino}ethyl)disulfanyl]ethyl}bis[(2-13C)ethyl]amine

• ChemBase ID: 178272
• Molecular Formular: C12H28N2S2
• Molecular Mass: 268.46473935
• Monoisotopic Mass: 268.18281026
• SMILES: N(CCSSCCN(C[13CH3])C[13CH3])(C[13CH3])C[13CH3]
• Canonical SMILES: [13CH3]CN(CCSSCCN(C[13CH3])C[13CH3])C[13CH3]
• InChI: InChI=1S/C12H28N2S2/c1-5-13(6-2)9-11-15-16-12-10-14(7-3)8-4/h5-12H2,1-4H3/i1+1,2+1,3+1,4+1
• InChIKey: MNAQQAGUKWXGLG-JCDJMFQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(2-{bis[(2-^1^3C)ethyl]amino}ethyl)disulfanyl]ethyl}bis[(2-^1^3C)ethyl]amine
• IUPAC Traditional name: [2-({2-[bis(2-^1^3C)ethylamino]ethyl}disulfanyl)ethyl]bis(2-^1^3C)ethylamine
• Synonyms: 2,2'-Dithiobis[N,N-diethyl-ethanamine-13C4; 2,2'''-Dithiobistriethylamine-13C4; 3,10-Diethyl-6,7-dithia-3,10-diazadodecane-13C4; NSC 529154-13C4; Tetraethylcystamine-13C4

Database IDs

• PubChem SID: 164234182
• PubChem CID: 71752415

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -4.045721
• LogD (pH = 7.4): -0.8182452
• Log P: 2.305725
• Molar Refractivity: 82.345 cm^3
• Polarizability: 32.079433 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Brown Oil

DETAILS

Toronto Research Chemicals - T291437

Reagent used in the addition of labelled Thiobistriethylamine.

REFERENCES

• Evers, M., et al.: Bioorg. Med. Chem. Lett., 13, 4415 (2003)