(NE)-2-methyl-N-(2,2,5,9-tetramethyldeca-3,4,8-trien-1-ylidene)aniline

• ChemBase ID: 184262
• Molecular Formular: C21H29N
• Molecular Mass: 295.46166
• Monoisotopic Mass: 295.22999993
• SMILES: C(=CC(/C=N/c1c(C)cccc1)(C)C)=C(CCC=C(C)C)C
• Canonical SMILES: CC(=CCCC(=C=CC(/C=N/c1ccccc1C)(C)C)C)C
• InChI: InChI=1S/C21H29N/c1-17(2)10-9-11-18(3)14-15-21(5,6)16-22-20-13-8-7-12-19(20)4/h7-8,10,12-13,15-16H,9,11H2,1-6H3/b22-16+
• InChIKey: JIOLRSCNUBFHEZ-CJLVFECKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (NE)-2-methyl-N-(2,2,5,9-tetramethyldeca-3,4,8-trien-1-ylidene)aniline
• IUPAC Traditional name: (NE)-2-methyl-N-(2,2,5,9-tetramethyldeca-3,4,8-trien-1-ylidene)aniline

Database IDs

• PubChem SID: 164240172
• PubChem CID: 1779065

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.3449607
• LogD (pH = 7.4): 6.751122
• Log P: 6.759968
• Molar Refractivity: 101.8924 cm^3
• Polarizability: 37.673035 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds