[(2E,4E)-8,8-dimethyl-4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}nona-2,4-dien-6-yn-1-yl](methyl)(naphthalen-1-ylmethyl)amine

• ChemBase ID: 178164
• Molecular Formular: C36H40N2
• Molecular Mass: 500.7162
• Monoisotopic Mass: 500.31914929
• SMILES: c12c(cccc1CN(C/C(=C/C#CC(C)(C)C)/C=C/CN(Cc1c3c(ccc1)cccc3)C)C)cccc2
• Canonical SMILES: CN(Cc1cccc2c1cccc2)C/C=C/C(=C\C#CC(C)(C)C)/CN(Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C36H40N2/c1-36(2,3)24-12-14-29(26-38(5)28-33-21-11-19-31-17-7-9-23-35(31)33)15-13-25-37(4)27-32-20-10-18-30-16-6-8-22-34(30)32/h6-11,13-23H,25-28H2,1-5H3/b15-13+,29-14+
• InChIKey: YZZQDUPUWRZTLM-YQGGXCSUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2E,4E)-8,8-dimethyl-4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}nona-2,4-dien-6-yn-1-yl](methyl)(naphthalen-1-ylmethyl)amine
• IUPAC Traditional name: [(2E,4E)-8,8-dimethyl-4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}nona-2,4-dien-6-yn-1-yl](methyl)(naphthalen-1-ylmethyl)amine
• Synonyms: (2E,4E)-4-(4,4-Dimethyl-2-pentyn-1-ylidene)-N1,N5-dimethyl-N1,N5-bis(1-naphthalenylmethyl)-2-pentene-1,5-diamine; Terbinafine Dimer Impurity

Database IDs

• CAS Number: 934365-23-8
• PubChem SID: 164234074
• PubChem CID: 11420652

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9202042
• LogD (pH = 7.4): 4.978699
• Log P: 8.439985
• Molar Refractivity: 167.2401 cm^3
• Polarizability: 66.30642 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - T107510

A dimeric impurity of the antifungal agent Terbinafine (T107500).