5-butyl-1-ethyl-1,3-dimethyl-1,3-diazinan-1-ium-2,4,6-trione

C12H21N2O3+ — CID 23620142

IUPAC5-butyl-1-ethyl-1,3-dimethyl-1,3-diazinan-1-ium-2,4,6-trione
SMILESCCCCC1C(=O)N(C)C(=O)[N+](C)(CC)C1=O
InChIInChI=1S/C12H21N2O3/c1-5-7-8-9-10(15)13(3)12(17)14(4,6-2)11(9)16/h9H,5-8H2,1-4H3/q+1
InChIKeyWEWSBVYYGFNYMB-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.38
Rot. Bonds4

About 5-butyl-1-ethyl-1,3-dimethyl-1,3-diazinan-1-ium-2,4,6-trione

5-butyl-1-ethyl-1,3-dimethyl-1,3-diazinan-1-ium-2,4,6-trione (PubChem CID 23620142) has the molecular formula C12H21N2O3+ and a molecular weight of 241.31 g/mol. Its IUPAC name is 5-butyl-1-ethyl-1,3-dimethyl-1,3-diazinan-1-ium-2,4,6-trione.

Molecular Properties

Compound Name5-butyl-1-ethyl-1,3-dimethyl-1,3-diazinan-1-ium-2,4,6-trione
PubChem CID23620142
Molecular FormulaC12H21N2O3+
Molecular Weight241.31 g/mol
Exact Mass241.15
IUPAC Name5-butyl-1-ethyl-1,3-dimethyl-1,3-diazinan-1-ium-2,4,6-trione
SMILESCCCCC1C(=O)N(C)C(=O)[N+](C)(CC)C1=O
InChIInChI=1S/C12H21N2O3/c1-5-7-8-9-10(15)13(3)12(17)14(4,6-2)11(9)16/h9H,5-8H2,1-4H3/q+1
InChIKeyWEWSBVYYGFNYMB-UHFFFAOYSA-N
XLogP1.38
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.38
H-Bond Donors ≤ 50
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-butyl-1-ethyl-1,3-dimethyl-1,3-diazinan-1-ium-2,4,6-trione?
The IUPAC name of 5-butyl-1-ethyl-1,3-dimethyl-1,3-diazinan-1-ium-2,4,6-trione (CID 23620142) is 5-butyl-1-ethyl-1,3-dimethyl-1,3-diazinan-1-ium-2,4,6-trione.
What is the SMILES notation for 5-butyl-1-ethyl-1,3-dimethyl-1,3-diazinan-1-ium-2,4,6-trione?
The canonical SMILES for 5-butyl-1-ethyl-1,3-dimethyl-1,3-diazinan-1-ium-2,4,6-trione is CCCCC1C(=O)N(C)C(=O)[N+](C)(CC)C1=O.
What is the InChIKey of 5-butyl-1-ethyl-1,3-dimethyl-1,3-diazinan-1-ium-2,4,6-trione?
The InChIKey is WEWSBVYYGFNYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N2O3/c1-5-7-8-9-10(15)13(3)12(17)14(4,6-2)11(9)16/h9H,5-8H2,1-4H3/q+1.
What are the key properties of 5-butyl-1-ethyl-1,3-dimethyl-1,3-diazinan-1-ium-2,4,6-trione?
5-butyl-1-ethyl-1,3-dimethyl-1,3-diazinan-1-ium-2,4,6-trione has a molecular weight of 241.31 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-ethyl-1,3-dimethyl-1,3-diazinan-1-ium-2,4,6-trione is sourced from PubChem (CID 23620142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).