1,3-dibutyl-5-[3-(1,3-dibutyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-en-1-yl]-1,3-diazinane-2,4,6-trione

• ChemBase ID: 158622
• Molecular Formular: C27H40N4O6
• Molecular Mass: 516.6297
• Monoisotopic Mass: 516.29478502
• SMILES: CCCCN1C(=O)C(C(=O)N(C1=O)CCCC)/C=C/C=C1C(=O)N(C(=O)N(C1=O)CCCC)CCCC
• Canonical SMILES: CCCCN1C(=O)C(/C=C/C=C2C(=O)N(CCCC)C(=O)N(C2=O)CCCC)C(=O)N(C1=O)CCCC
• InChI: InChI=1S/C27H40N4O6/c1-5-9-16-28-22(32)20(23(33)29(26(28)36)17-10-6-2)14-13-15-21-24(34)30(18-11-7-3)27(37)31(25(21)35)19-12-8-4/h13-15,20H,5-12,16-19H2,1-4H3
• InChIKey: ATJCYSYHWGQAET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibutyl-5-[3-(1,3-dibutyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-en-1-yl]-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 1,3-dibutyl-5-[3-(1,3-dibutyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)prop-1-en-1-yl]-1,3-diazinane-2,4,6-trione
• Synonyms: DiBAC4(3); Bis(1,3-dibutylbarbituric acid) trimethine oxonol

Database IDs

• CAS Number: 70363-83-6
• PubChem SID: 162252758
• PubChem CID: 6438341

CALCULATED PROPERTIES

• Acid pKa: 4.7559233
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.4061983
• LogD (pH = 7.4): 2.2122843
• Log P: 4.2034955
• Molar Refractivity: 140.9711 cm^3
• Polarizability: 53.564148 Å^3
• Polar Surface Area: 115.38 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF: soluble; DMSO: soluble
• Apperance: orange

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95% (HPLC)
• Empirical Formula (Hill Notation): C27H40N4O6

DETAILS

Sigma Aldrich - D8189

Application
Application in high throughput screening.
Biochem/physiol Actions
Translational membrane potential dye that is redistributed in the cell as membrane potential changes.