1-tert-butyl-3,3,5,5-tetraethyl-4-oxopiperazin-4-ium-2-one

C16H31N2O2+ — CID 89043286

IUPAC1-tert-butyl-3,3,5,5-tetraethyl-4-oxopiperazin-4-ium-2-one
SMILESCCC1(CC)CN(C(C)(C)C)C(=O)C(CC)(CC)[N+]1=O
InChIInChI=1S/C16H31N2O2/c1-8-15(9-2)12-17(14(5,6)7)13(19)16(10-3,11-4)18(15)20/h8-12H2,1-7H3/q+1
InChIKeyRCOBAHCKTAQIDZ-UHFFFAOYSA-N
MW283.44 g/mol
LogP3.52
Rot. Bonds4

About 1-tert-butyl-3,3,5,5-tetraethyl-4-oxopiperazin-4-ium-2-one

1-tert-butyl-3,3,5,5-tetraethyl-4-oxopiperazin-4-ium-2-one (PubChem CID 89043286) has the molecular formula C16H31N2O2+ and a molecular weight of 283.44 g/mol. Its IUPAC name is 1-tert-butyl-3,3,5,5-tetraethyl-4-oxopiperazin-4-ium-2-one.

Molecular Properties

Compound Name1-tert-butyl-3,3,5,5-tetraethyl-4-oxopiperazin-4-ium-2-one
PubChem CID89043286
Molecular FormulaC16H31N2O2+
Molecular Weight283.44 g/mol
Exact Mass283.24
IUPAC Name1-tert-butyl-3,3,5,5-tetraethyl-4-oxopiperazin-4-ium-2-one
SMILESCCC1(CC)CN(C(C)(C)C)C(=O)C(CC)(CC)[N+]1=O
InChIInChI=1S/C16H31N2O2/c1-8-15(9-2)12-17(14(5,6)7)13(19)16(10-3,11-4)18(15)20/h8-12H2,1-7H3/q+1
InChIKeyRCOBAHCKTAQIDZ-UHFFFAOYSA-N
XLogP3.52
TPSA40.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,3,5,5-tetraethyl-4-oxopiperazin-4-ium-2-one?
The IUPAC name of 1-tert-butyl-3,3,5,5-tetraethyl-4-oxopiperazin-4-ium-2-one (CID 89043286) is 1-tert-butyl-3,3,5,5-tetraethyl-4-oxopiperazin-4-ium-2-one.
What is the SMILES notation for 1-tert-butyl-3,3,5,5-tetraethyl-4-oxopiperazin-4-ium-2-one?
The canonical SMILES for 1-tert-butyl-3,3,5,5-tetraethyl-4-oxopiperazin-4-ium-2-one is CCC1(CC)CN(C(C)(C)C)C(=O)C(CC)(CC)[N+]1=O.
What is the InChIKey of 1-tert-butyl-3,3,5,5-tetraethyl-4-oxopiperazin-4-ium-2-one?
The InChIKey is RCOBAHCKTAQIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N2O2/c1-8-15(9-2)12-17(14(5,6)7)13(19)16(10-3,11-4)18(15)20/h8-12H2,1-7H3/q+1.
What are the key properties of 1-tert-butyl-3,3,5,5-tetraethyl-4-oxopiperazin-4-ium-2-one?
1-tert-butyl-3,3,5,5-tetraethyl-4-oxopiperazin-4-ium-2-one has a molecular weight of 283.44 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,3,5,5-tetraethyl-4-oxopiperazin-4-ium-2-one is sourced from PubChem (CID 89043286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).