3-(3,5-di-tert-butyl-4-hydroxyphenyl)-N-{6-[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanamido]hexyl}propanamide

• ChemBase ID: 288384
• Molecular Formular: C40H64N2O4
• Molecular Mass: 636.94716
• Monoisotopic Mass: 636.48660854
• SMILES: O=C(NCCCCCCNC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
• Canonical SMILES: O=C(CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)NCCCCCCNC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• InChI: InChI=1S/C40H64N2O4/c1-37(2,3)29-23-27(24-30(35(29)45)38(4,5)6)17-19-33(43)41-21-15-13-14-16-22-42-34(44)20-18-28-25-31(39(7,8)9)36(46)32(26-28)40(10,11)12/h23-26,45-46H,13-22H2,1-12H3,(H,41,43)(H,42,44)
• InChIKey: OKOBUGCCXMIKDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-di-tert-butyl-4-hydroxyphenyl)-N-{6-[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanamido]hexyl}propanamide
• IUPAC Traditional name: 3-(3,5-di-tert-butyl-4-hydroxyphenyl)-N-{6-[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanamido]hexyl}propanamide
• Synonyms: N,N'-(Hexane-1,6-diyl)bis(3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanamide)

Database IDs

• CAS Number: 23128-74-7
• MDL Number: MFCD00134697
• PubChem SID: 180673915
• PubChem CID: 90004

CALCULATED PROPERTIES

• Acid pKa: 10.453001
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 9.812616
• LogD (pH = 7.4): 9.81224
• Log P: 9.812622
• Molar Refractivity: 192.7394 cm^3
• Polarizability: 74.81602 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%