4-tert-butyl-2-({[2-({[5-tert-butyl-2-hydroxy-3-(morpholin-4-ylmethyl)phenyl]methylidene}amino)ethyl]imino}methyl)-6-(morpholin-4-ylmethyl)phenol

• ChemBase ID: 140878
• Molecular Formular: C34H50N4O4
• Molecular Mass: 578.7852
• Monoisotopic Mass: 578.3832061
• SMILES: CC(c1cc(c(c(c1)CN1CCOCC1)O)/C=N/CC/N=C/c1c(c(cc(c1)C(C)(C)C)CN1CCOCC1)O)(C)C
• Canonical SMILES: Oc1c(/C=N/CC/N=C/c2cc(cc(c2O)CN2CCOCC2)C(C)(C)C)cc(cc1CN1CCOCC1)C(C)(C)C
• InChI: InChI=1S/C34H50N4O4/c1-33(2,3)29-17-25(31(39)27(19-29)23-37-9-13-41-14-10-37)21-35-7-8-36-22-26-18-30(34(4,5)6)20-28(32(26)40)24-38-11-15-42-16-12-38/h17-22,39-40H,7-16,23-24H2,1-6H3
• InChIKey: MAEYPXSULABSLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-2-({[2-({[5-tert-butyl-2-hydroxy-3-(morpholin-4-ylmethyl)phenyl]methylidene}amino)ethyl]imino}methyl)-6-(morpholin-4-ylmethyl)phenol
• IUPAC Traditional name: 4-tert-butyl-2-({[2-({[5-tert-butyl-2-hydroxy-3-(morpholin-4-ylmethyl)phenyl]methylidene}amino)ethyl]imino}methyl)-6-(morpholin-4-ylmethyl)phenol
• Synonyms: 2,2′-[1,2-Ethanediylbis[(E)-(nitrilomethylidyne)]]bis[4-(tert-butyl)-6-(4-morpholinylmethyl)]phenol; 2,2′-[1,2-乙烷二基双[(E)-(次氮基次甲基)]]双[4-(叔丁基)-6-(4-吗啉基甲基)]苯酚

Database IDs

• CAS Number: 252735-70-9
• PubChem SID: 162235116; 24885215
• PubChem CID: 6312515

CALCULATED PROPERTIES

• Acid pKa: 8.125838
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.6519809
• LogD (pH = 7.4): 5.112927
• Log P: 5.133844
• Molar Refractivity: 173.7506 cm^3
• Polarizability: 65.899124 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 162-166 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C34H50N4O4

DETAILS

Sigma Aldrich - 674494

Packaging
250 mg in glass bottle