1,3-dimethyl-5-[1-(phenylamino)tetradecylidene]-1,3-diazinane-2,4,6-trione

• ChemBase ID: 192237
• Molecular Formular: C26H39N3O3
• Molecular Mass: 441.60616
• Monoisotopic Mass: 441.29914212
• SMILES: C1(=C(Nc2ccccc2)CCCCCCCCCCCCC)C(=O)N(C(=O)N(C1=O)C)C
• Canonical SMILES: CCCCCCCCCCCCCC(=C1C(=O)N(C)C(=O)N(C1=O)C)Nc1ccccc1
• InChI: InChI=1S/C26H39N3O3/c1-4-5-6-7-8-9-10-11-12-13-17-20-22(27-21-18-15-14-16-19-21)23-24(30)28(2)26(32)29(3)25(23)31/h14-16,18-19,27H,4-13,17,20H2,1-3H3
• InChIKey: CBPKWLIFGPUCSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-[1-(phenylamino)tetradecylidene]-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 1,3-dimethyl-5-[1-(phenylamino)tetradecylidene]-1,3-diazinane-2,4,6-trione

Database IDs

• PubChem SID: 164248147
• PubChem CID: 5860904

CALCULATED PROPERTIES

• Acid pKa: 12.826836
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.956623
• LogD (pH = 7.4): 5.9566216
• Log P: 5.956623
• Molar Refractivity: 131.0684 cm^3
• Polarizability: 49.816643 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds