sodium 5-but-3-enyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione

C13H20N2NaO3+ — CID 54606407

IUPACsodium 5-but-3-enyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
SMILESC=CCCC1(CCC(C)C)C(=O)NC(=O)NC1=O.[Na+]
InChIInChI=1S/C13H20N2O3.Na/c1-4-5-7-13(8-6-9(2)3)10(16)14-12(18)15-11(13)17;/h4,9H,1,5-8H2,2-3H3,(H2,14,15,16,17,18);/q;+1
InChIKeyQLZIFZFEDAZYFG-UHFFFAOYSA-N
MW275.30 g/mol
LogP-1.25
Rot. Bonds6

About sodium 5-but-3-enyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione

sodium 5-but-3-enyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione (PubChem CID 54606407) has the molecular formula C13H20N2NaO3+ and a molecular weight of 275.30 g/mol. Its IUPAC name is sodium 5-but-3-enyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Namesodium 5-but-3-enyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
PubChem CID54606407
Molecular FormulaC13H20N2NaO3+
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Namesodium 5-but-3-enyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
SMILESC=CCCC1(CCC(C)C)C(=O)NC(=O)NC1=O.[Na+]
InChIInChI=1S/C13H20N2O3.Na/c1-4-5-7-13(8-6-9(2)3)10(16)14-12(18)15-11(13)17;/h4,9H,1,5-8H2,2-3H3,(H2,14,15,16,17,18);/q;+1
InChIKeyQLZIFZFEDAZYFG-UHFFFAOYSA-N
XLogP-1.25
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 5-1.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione;hydrofluoride
CID 70470534
5-(hydroxymethyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
CID 14242291
5-(3-fluoropropyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
CID 89447709
5-(3-methylbutyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
CID 1224379
5,5-bis(prop-2-enyl)-(2,4,5,6-13C4)1,3-diazinane-2,4,6-trione
CID 76974294
5-(2-hydroxypropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 17336
5-(2-hydroxypropyl)-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 10635924
5-(2-methoxypropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 24189
sodium 5-ethyl-5-(3-methylbutyl)pyrimidin-3-ide-2,4,6-trione
CID 13389383
sodium 5-(ethylsulfanylmethyl)-5-(3-methylbutyl)-2,6-dioxopyrimidin-4-olate
CID 102240083
5-but-3-en-2-yl-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033442
5-(3-methylbutyl)-5-(1-pent-4-enoylpiperidin-4-yl)imidazolidine-2,4-dione
CID 126463038

Frequently Asked Questions

What is the IUPAC name of sodium 5-but-3-enyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of sodium 5-but-3-enyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione (CID 54606407) is sodium 5-but-3-enyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for sodium 5-but-3-enyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for sodium 5-but-3-enyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione is C=CCCC1(CCC(C)C)C(=O)NC(=O)NC1=O.[Na+].
What is the InChIKey of sodium 5-but-3-enyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is QLZIFZFEDAZYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3.Na/c1-4-5-7-13(8-6-9(2)3)10(16)14-12(18)15-11(13)17;/h4,9H,1,5-8H2,2-3H3,(H2,14,15,16,17,18);/q;+1.
What are the key properties of sodium 5-but-3-enyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione?
sodium 5-but-3-enyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 275.30 g/mol, XLogP of -1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-but-3-enyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 54606407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).