sodium 3-butyl-5-[(1E,3E,5Z)-5-[1-butyl-3-(carboxymethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]penta-1,3-dienyl]-1-(carboxymethyl)-2,6-dioxopyrimidin-4-olate

C25H29N4NaO10 — CID 23553976

IUPACsodium 3-butyl-5-[(1E,3E,5Z)-5-[1-butyl-3-(carboxymethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]penta-1,3-dienyl]-1-(carboxymethyl)-2,6-dioxopyrimidin-4-olate
SMILESCCCCN1C(=O)/C(=C/C=C/C=C/c2c([O-])n(CCCC)c(=O)n(CC(=O)O)c2=O)C(=O)N(CC(=O)O)C1=O.[Na+]
InChIInChI=1S/C25H30N4O10.Na/c1-3-5-12-26-20(34)16(22(36)28(24(26)38)14-18(30)31)10-8-7-9-11-17-21(35)27(13-6-4-2)25(39)29(23(17)37)15-19(32)33;/h7-11,34H,3-6,12-15H2,1-2H3,(H,30,31)(H,32,33);/q;+1/p-1/b9-7+,10-8+,17-11-;
InChIKeyJGAOLBODGTZJNW-DRSHEVJMSA-M
MW568.52 g/mol
LogP-2.86
Rot. Bonds13

About sodium 3-butyl-5-[(1E,3E,5Z)-5-[1-butyl-3-(carboxymethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]penta-1,3-dienyl]-1-(carboxymethyl)-2,6-dioxopyrimidin-4-olate

sodium 3-butyl-5-[(1E,3E,5Z)-5-[1-butyl-3-(carboxymethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]penta-1,3-dienyl]-1-(carboxymethyl)-2,6-dioxopyrimidin-4-olate (PubChem CID 23553976) has the molecular formula C25H29N4NaO10 and a molecular weight of 568.52 g/mol. Its IUPAC name is sodium 3-butyl-5-[(1E,3E,5Z)-5-[1-butyl-3-(carboxymethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]penta-1,3-dienyl]-1-(carboxymethyl)-2,6-dioxopyrimidin-4-olate.

Molecular Properties

Compound Namesodium 3-butyl-5-[(1E,3E,5Z)-5-[1-butyl-3-(carboxymethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]penta-1,3-dienyl]-1-(carboxymethyl)-2,6-dioxopyrimidin-4-olate
PubChem CID23553976
Molecular FormulaC25H29N4NaO10
Molecular Weight568.52 g/mol
Exact Mass568.18
IUPAC Namesodium 3-butyl-5-[(1E,3E,5Z)-5-[1-butyl-3-(carboxymethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]penta-1,3-dienyl]-1-(carboxymethyl)-2,6-dioxopyrimidin-4-olate
SMILESCCCCN1C(=O)/C(=C/C=C/C=C/c2c([O-])n(CCCC)c(=O)n(CC(=O)O)c2=O)C(=O)N(CC(=O)O)C1=O.[Na+]
InChIInChI=1S/C25H30N4O10.Na/c1-3-5-12-26-20(34)16(22(36)28(24(26)38)14-18(30)31)10-8-7-9-11-17-21(35)27(13-6-4-2)25(39)29(23(17)37)15-19(32)33;/h7-11,34H,3-6,12-15H2,1-2H3,(H,30,31)(H,32,33);/q;+1/p-1/b9-7+,10-8+,17-11-;
InChIKeyJGAOLBODGTZJNW-DRSHEVJMSA-M
XLogP-2.86
TPSA199.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.52
LogP ≤ 5-2.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze sodium 3-butyl-5-[(1E,3E,5Z)-5-[1-butyl-3-(carboxymethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]penta-1,3-dienyl]-1-(carboxymethyl)-2,6-dioxopyrimidin-4-olate with MolForge

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Related Compounds

1,3-dibutyl-5-[(2Z,4Z)-5-(1,3-dibutyl-2,4,6-trioxo-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione
CID 98090618
1,3-dihexyl-5-[3-(1-hexyl-4-hydroxy-3-methyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90956861
5-[(2E,4E)-5-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)penta-2,4-dienylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 10139620
5-[(2E,4E,6E)-7-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)hepta-2,4,6-trienylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 22967665
(Z)-3-amino-2-[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]but-2-enenitrile
CID 92800433
1,3-dibutyl-5-(diethylaminomethylidene)-1,3-diazinane-2,4,6-trione
CID 154726407
1,3-dibutyl-5-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione
CID 132537167
N-(benzylcarbamoyl)-2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
CID 5090642
amino 3-[(2Z)-2-[(E)-4-(1,3-dibutyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 149027720
1,3-dibutyl-5-[(E,4Z)-4-[3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-2-ylidene]but-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 59787327
1,3-diheptyl-1,3-diazetidine-2,4-dione
CID 18730690
3-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)propanenitrile
CID 171977517

Frequently Asked Questions

What is the IUPAC name of sodium 3-butyl-5-[(1E,3E,5Z)-5-[1-butyl-3-(carboxymethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]penta-1,3-dienyl]-1-(carboxymethyl)-2,6-dioxopyrimidin-4-olate?
The IUPAC name of sodium 3-butyl-5-[(1E,3E,5Z)-5-[1-butyl-3-(carboxymethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]penta-1,3-dienyl]-1-(carboxymethyl)-2,6-dioxopyrimidin-4-olate (CID 23553976) is sodium 3-butyl-5-[(1E,3E,5Z)-5-[1-butyl-3-(carboxymethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]penta-1,3-dienyl]-1-(carboxymethyl)-2,6-dioxopyrimidin-4-olate.
What is the SMILES notation for sodium 3-butyl-5-[(1E,3E,5Z)-5-[1-butyl-3-(carboxymethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]penta-1,3-dienyl]-1-(carboxymethyl)-2,6-dioxopyrimidin-4-olate?
The canonical SMILES for sodium 3-butyl-5-[(1E,3E,5Z)-5-[1-butyl-3-(carboxymethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]penta-1,3-dienyl]-1-(carboxymethyl)-2,6-dioxopyrimidin-4-olate is CCCCN1C(=O)/C(=C/C=C/C=C/c2c([O-])n(CCCC)c(=O)n(CC(=O)O)c2=O)C(=O)N(CC(=O)O)C1=O.[Na+].
What is the InChIKey of sodium 3-butyl-5-[(1E,3E,5Z)-5-[1-butyl-3-(carboxymethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]penta-1,3-dienyl]-1-(carboxymethyl)-2,6-dioxopyrimidin-4-olate?
The InChIKey is JGAOLBODGTZJNW-DRSHEVJMSA-M. The full InChI is InChI=1S/C25H30N4O10.Na/c1-3-5-12-26-20(34)16(22(36)28(24(26)38)14-18(30)31)10-8-7-9-11-17-21(35)27(13-6-4-2)25(39)29(23(17)37)15-19(32)33;/h7-11,34H,3-6,12-15H2,1-2H3,(H,30,31)(H,32,33);/q;+1/p-1/b9-7+,10-8+,17-11-;.
What are the key properties of sodium 3-butyl-5-[(1E,3E,5Z)-5-[1-butyl-3-(carboxymethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]penta-1,3-dienyl]-1-(carboxymethyl)-2,6-dioxopyrimidin-4-olate?
sodium 3-butyl-5-[(1E,3E,5Z)-5-[1-butyl-3-(carboxymethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]penta-1,3-dienyl]-1-(carboxymethyl)-2,6-dioxopyrimidin-4-olate has a molecular weight of 568.52 g/mol, XLogP of -2.86, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-butyl-5-[(1E,3E,5Z)-5-[1-butyl-3-(carboxymethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]penta-1,3-dienyl]-1-(carboxymethyl)-2,6-dioxopyrimidin-4-olate is sourced from PubChem (CID 23553976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).