diBA-(5)-C4   

GtoPdb Ligand ID: 4176

Synonyms: bis-(1,3-dibutylbarbituric acid)pentamethine oxanol | oxalon dye
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 15
Topological polar surface area 121.92
Molecular weight 542.31
XLogP 6.95
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES CCCCN1C(=O)C(=CC=CC=Cc2c(O)n(CCCC)c(=O)n(c2=O)CCCC)C(=O)N(C1=O)CCCC
Isomeric SMILES CCCCN1C(=O)C(=CC=CC=Cc2c(O)n(CCCC)c(=O)n(c2=O)CCCC)C(=O)N(C1=O)CCCC
InChI 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/h13-17,34H,5-12,18-21H2,1-4H3
InChI Key CQAPPGVBCMJDML-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
1,3-dibutyl-5-[5-(1,3-dibutyl-6-hydroxy-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)penta-2,4-dien-1-ylidene]-1,3-diazinane-2,4,6-trione
Synonyms
bis-(1,3-dibutylbarbituric acid)pentamethine oxanol | oxalon dye
Database Links
GtoPdb PubChem SID 178100995
PubChem CID 2733616
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