4-tert-butyl-2-{[4-tert-butyl-1-(propan-2-yl)-1H-imidazol-2-yl]disulfanyl}-1-(propan-2-yl)-1H-imidazole

• ChemBase ID: 145050
• Molecular Formular: C20H34N4S2
• Molecular Mass: 394.64076
• Monoisotopic Mass: 394.22248911
• SMILES: CC(C)n1cc(nc1SSc1nc(cn1C(C)C)C(C)(C)C)C(C)(C)C
• Canonical SMILES: CC(n1cc(nc1SSc1nc(cn1C(C)C)C(C)(C)C)C(C)(C)C)C
• InChI: InChI=1S/C20H34N4S2/c1-13(2)23-11-15(19(5,6)7)21-17(23)25-26-18-22-16(20(8,9)10)12-24(18)14(3)4/h11-14H,1-10H3
• InChIKey: UACGDGTZNFKYQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-2-{[4-tert-butyl-1-(propan-2-yl)-1H-imidazol-2-yl]disulfanyl}-1-(propan-2-yl)-1H-imidazole
• IUPAC Traditional name: 4-tert-butyl-2-[(4-tert-butyl-1-isopropylimidazol-2-yl)disulfanyl]-1-isopropylimidazole
• Synonyms: 2,2′-Dithiobis(4-tert-butyl-1-isopropylimidazole); 2,2′-二硫双(4-叔丁基-1-异丙基咪唑)

Database IDs

• CAS Number: 61747-35-1
• MDL Number: MFCD00005291
• PubChem SID: 162239260
• PubChem CID: 100618

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.5235415
• LogD (pH = 7.4): 7.560749
• Log P: 7.5612364
• Molar Refractivity: 112.0324 cm^3
• Polarizability: 45.1754 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C20H34N4S2