5-ethyl-5-(1-methylpiperidin-1-ium-1-yl)-1,3-diazinane-2,4,6-trione

C12H20N3O3+ — CID 18408715

IUPAC5-ethyl-5-(1-methylpiperidin-1-ium-1-yl)-1,3-diazinane-2,4,6-trione
SMILESCCC1([N+]2(C)CCCCC2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C12H19N3O3/c1-3-12(15(2)7-5-4-6-8-15)9(16)13-11(18)14-10(12)17/h3-8H2,1-2H3,(H-,13,14,16,17,18)/p+1
InChIKeyJWWGQAFVTLSTJR-UHFFFAOYSA-O
MW254.31 g/mol
LogP0.13
Rot. Bonds2

About 5-ethyl-5-(1-methylpiperidin-1-ium-1-yl)-1,3-diazinane-2,4,6-trione

5-ethyl-5-(1-methylpiperidin-1-ium-1-yl)-1,3-diazinane-2,4,6-trione (PubChem CID 18408715) has the molecular formula C12H20N3O3+ and a molecular weight of 254.31 g/mol. Its IUPAC name is 5-ethyl-5-(1-methylpiperidin-1-ium-1-yl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-ethyl-5-(1-methylpiperidin-1-ium-1-yl)-1,3-diazinane-2,4,6-trione
PubChem CID18408715
Molecular FormulaC12H20N3O3+
Molecular Weight254.31 g/mol
Exact Mass254.15
IUPAC Name5-ethyl-5-(1-methylpiperidin-1-ium-1-yl)-1,3-diazinane-2,4,6-trione
SMILESCCC1([N+]2(C)CCCCC2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C12H19N3O3/c1-3-12(15(2)7-5-4-6-8-15)9(16)13-11(18)14-10(12)17/h3-8H2,1-2H3,(H-,13,14,16,17,18)/p+1
InChIKeyJWWGQAFVTLSTJR-UHFFFAOYSA-O
XLogP0.13
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-(1-methylpiperidin-1-ium-1-yl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-ethyl-5-(1-methylpiperidin-1-ium-1-yl)-1,3-diazinane-2,4,6-trione (CID 18408715) is 5-ethyl-5-(1-methylpiperidin-1-ium-1-yl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-ethyl-5-(1-methylpiperidin-1-ium-1-yl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-ethyl-5-(1-methylpiperidin-1-ium-1-yl)-1,3-diazinane-2,4,6-trione is CCC1([N+]2(C)CCCCC2)C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-ethyl-5-(1-methylpiperidin-1-ium-1-yl)-1,3-diazinane-2,4,6-trione?
The InChIKey is JWWGQAFVTLSTJR-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H19N3O3/c1-3-12(15(2)7-5-4-6-8-15)9(16)13-11(18)14-10(12)17/h3-8H2,1-2H3,(H-,13,14,16,17,18)/p+1.
What are the key properties of 5-ethyl-5-(1-methylpiperidin-1-ium-1-yl)-1,3-diazinane-2,4,6-trione?
5-ethyl-5-(1-methylpiperidin-1-ium-1-yl)-1,3-diazinane-2,4,6-trione has a molecular weight of 254.31 g/mol, XLogP of 0.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-(1-methylpiperidin-1-ium-1-yl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 18408715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).