4-tert-butyl-2-{N-[(1S,2S)-2-({[5-tert-butyl-2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene}amino)cyclohexyl]carboximidoyl}-6-(piperidin-1-ylmethyl)phenol

• ChemBase ID: 140372
• Molecular Formular: C40H60N4O2
• Molecular Mass: 628.93
• Monoisotopic Mass: 628.47162718
• SMILES: CC(c1cc(c(c(c1)CN1CCCCC1)O)/C=N/[C@@H]1[C@H](CCCC1)/N=C/c1c(c(cc(c1)C(C)(C)C)CN1CCCCC1)O)(C)C
• Canonical SMILES: Oc1c(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cc(cc(c2O)CN2CCCCC2)C(C)(C)C)cc(cc1CN1CCCCC1)C(C)(C)C
• InChI: InChI=1S/C40H60N4O2/c1-39(2,3)33-21-29(37(45)31(23-33)27-43-17-11-7-12-18-43)25-41-35-15-9-10-16-36(35)42-26-30-22-34(40(4,5)6)24-32(38(30)46)28-44-19-13-8-14-20-44/h21-26,35-36,45-46H,7-20,27-28H2,1-6H3/t35-,36-/m0/s1
• InChIKey: QWZFCHMBYWXSLV-ZPGRZCPFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-2-{N-[(1S,2S)-2-({[5-tert-butyl-2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene}amino)cyclohexyl]carboximidoyl}-6-(piperidin-1-ylmethyl)phenol
• IUPAC Traditional name: 4-tert-butyl-2-{N-[(1S,2S)-2-({[5-tert-butyl-2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene}amino)cyclohexyl]carboximidoyl}-6-(piperidin-1-ylmethyl)phenol
• Synonyms: N,N′-Bis[(E)-5-(tert-butyl)-2-hydroxy-3-(1-piperidinylmethyl)benzylidene]-[(1S,2S)-1,2-cyclohexanediamine]; 2,2′-[(1S,2S)-1,2-Cyclohexanediylbis[(E)-(nitrilomethylidyne)]]bis[4-(tert-butyl)-6-(1-piperidinylmethyl)phenol]; N,N′-双[(E)-5-(叔丁基)-2-羟基-3-4-哌啶基甲基)亚苄基]-[(1S,2S)-1,2-环己二胺]; 2,2′-[(1S,2S)-1,2-环己二基双[(E)-(次氮基次甲基)]]双[4-(叔丁基)-6-(4-哌啶基甲基)苯酚]

Database IDs

• CAS Number: 478282-27-8
• MDL Number: MFCD08705258
• PubChem SID: 162234616; 24885161
• PubChem CID: 71310403

CALCULATED PROPERTIES

• Acid pKa: 7.6293015
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.3215184
• LogD (pH = 7.4): 5.8609834
• Log P: 6.909601
• Molar Refractivity: 195.969 cm^3
• Polarizability: 74.880875 Å^3
• Polar Surface Area: 71.66 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 72-81 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C40H60N4O2

DETAILS

Sigma Aldrich - 673366

Packaging
250 mg in glass bottle