DiBAC4(5) - ≥95% , CAS No.63560-89-4

CAS: 63560-89-4 Cat. No.: D141133 Molecular Weight: 542.67 PubChem CID: 22832071

GRADE & PURITY ≥95%

Synonyms

63560-89-4|Bis-(1,3-dibutylbarbituric acid)pentamethine oxonol|DiBAC4(5)|Neurodye DiBAC4(5)|1,3-dibutyl-5-[(2E,4E)-5-(1,3-dibutyl-2,4,6-trioxo-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione|NeurodyeDiBAC4(5)|DTXSID50628576|Bis(1,3-dib

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

63560-89-4 | Bis-(1, 3-dibutylbarbituric acid)pentamethine oxonol | DiBAC4(5) | Neurodye DiBAC4(5) | 1, 3-dibutyl-5-[(2E, 4E)-5-(1, 3-dibutyl-2, 4, 6-trioxo-1, 3-diazinan-5-yl)penta-2, 4-dienylidene]-1, 3-diazinane-2, 4, 6-trione | NeurodyeDiBAC4(5) | DTXSID50628576 | Bis(1, 3-dib

Specifications & Purity

≥95%

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488200235
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200235
• Canonical Smiles: CCCCN1C(=O)C(C(=O)N(C1=O)CCCC)C=CC=CC=C2C(=O)N(C(=O)N(C2=O)CCCC)CCCC
• IUPAC Name: 1,3-dibutyl-5-[(2E,4E)-5-(1,3-dibutyl-2,4,6-trioxo-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione
• InChIKey: UYFIBXZWFVQCAN-WXUKJITCSA-N
• INCHI: 1S/C29H42N4O6/c1-5-9-18-30-24(34)22(25(35)31(28(30)38)19-10-6-2)16-14-13-15-17-23-26(36)32(20-11-7-3)29(39)33(27(23)37)21-12-8-4/h13-17,22H,5-12,18-21H2,1-4H3/b15-13+,16-14+
• Isomeric SMILES: CCCCN1C(=O)C(C(=O)N(C1=O)CCCC)/C=C/C=C/C=C2C(=O)N(C(=O)N(C2=O)CCCC)CCCC
• PubChem CID: 22832071
• Molecular Weight: 542.67

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Pyrimidones
          • Level6 Barbituric acid derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Pyrimidones
• Direct Parent: Barbituric acid derivatives
• Alternative Parents: N-acyl ureas Diazinanes 1,3-dicarbonyl compounds Dicarboximides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Barbiturate - N-acyl urea - Ureide - 1,3-diazinane - 1,3-dicarbonyl compound - Dicarboximide - Carbonic acid derivative - Urea - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organic nitrogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as barbituric acid derivatives. These are compounds containing a perhydropyrimidine ring substituted at C-2, -4 and -6 by oxo groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Hygroscopic ；Light sensitive
• Molecular Weight: 542.700 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 15
• Exact Mass: 542.31 Da
• Monoisotopic Mass: 542.31 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 969.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1

References

1. Lina Yang, Can Tang, Yan Cui, Jianhua Zhang.  (2025)  A High-Throughput Screening Strategy for Bacillus subtilis Producing Menaquinone-7 Based on Fluorescence-Activated Cell Sorting.  Microorganisms,  13  (3): (536).  [PMID:40142429] [10.3390/microorganisms13030536]

2. Zhenlong Zhou, Shengli Wang, Penghui Fan, Xiaofeng Meng, Xinyu Cai, Wen Wang, Lin Ma, Hang Ma, Jianyu Su.  (2024)  Borneol serves as an adjuvant agent to promote the cellular uptake of curcumin for enhancing its photodynamic fungicidal efficacy against Candida albicans.  JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY B-BIOLOGY,      [PMID:38430681] [10.1016/j.jphotobiol.2024.112875]

3. Zhenlong Zhou, Ruoxin Chen, Pengzhen Li, Penghui Fan, Lin Ma, Xinyu Cai, Yuchao Hou, Binbin Li, Jianyu Su.  (2024)  Natural borneol improves cellular uptake of curcumin to enhance its photodynamic bactericidal activity against Escherichia coli ATCC 8739.  FOOD MICROBIOLOGY,      [PMID:39667858] [10.1016/j.fm.2024.104686]

4. Zhenlong Zhou, Kun Lan, Zizhen Wang, Pengzhen Li, Penghui Fan, Jianyu Su.  (2025)  Integrating transcriptomics and molecular simulation to reveal the antifungal mechanism of borneol against Candida albicans.  Food Bioscience,      [PMID:] [10.1016/j.fbio.2025.107567]

5. Hongshuang Qin, Yanxiang Guo, Chenjie Ma, Caihong Zhang, Ke Gao, Xueyi Sun, Chuanqi Zhao, Tao Liu.  (2025)  Synthesis of Innovative Photosensitizers for Enhanced Photodynamic Therapy of Drug-Resistant Pathogens and Biofilms.  ACS Infectious Diseases,      [PMID:41108741] [10.1021/acsinfecdis.5c00564]