1,3-ditert-butyl-1-oxidoimidazolidin-1-ium

C11H24N2O — CID 145039304

IUPAC1,3-ditert-butyl-1-oxidoimidazolidin-1-ium
SMILESCC(C)(C)N1CC[N+]([O-])(C(C)(C)C)C1
InChIInChI=1S/C11H24N2O/c1-10(2,3)12-7-8-13(14,9-12)11(4,5)6/h7-9H2,1-6H3
InChIKeyWQLUKIUIJSJBMC-UHFFFAOYSA-N
MW200.33 g/mol
LogP2.17
Rot. Bonds

About 1,3-ditert-butyl-1-oxidoimidazolidin-1-ium

1,3-ditert-butyl-1-oxidoimidazolidin-1-ium (PubChem CID 145039304) has the molecular formula C11H24N2O and a molecular weight of 200.33 g/mol. Its IUPAC name is 1,3-ditert-butyl-1-oxidoimidazolidin-1-ium.

Molecular Properties

Compound Name1,3-ditert-butyl-1-oxidoimidazolidin-1-ium
PubChem CID145039304
Molecular FormulaC11H24N2O
Molecular Weight200.33 g/mol
Exact Mass200.19
IUPAC Name1,3-ditert-butyl-1-oxidoimidazolidin-1-ium
SMILESCC(C)(C)N1CC[N+]([O-])(C(C)(C)C)C1
InChIInChI=1S/C11H24N2O/c1-10(2,3)12-7-8-13(14,9-12)11(4,5)6/h7-9H2,1-6H3
InChIKeyWQLUKIUIJSJBMC-UHFFFAOYSA-N
XLogP2.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.33
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-1-oxidoimidazolidin-1-ium?
The IUPAC name of 1,3-ditert-butyl-1-oxidoimidazolidin-1-ium (CID 145039304) is 1,3-ditert-butyl-1-oxidoimidazolidin-1-ium.
What is the SMILES notation for 1,3-ditert-butyl-1-oxidoimidazolidin-1-ium?
The canonical SMILES for 1,3-ditert-butyl-1-oxidoimidazolidin-1-ium is CC(C)(C)N1CC[N+]([O-])(C(C)(C)C)C1.
What is the InChIKey of 1,3-ditert-butyl-1-oxidoimidazolidin-1-ium?
The InChIKey is WQLUKIUIJSJBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O/c1-10(2,3)12-7-8-13(14,9-12)11(4,5)6/h7-9H2,1-6H3.
What are the key properties of 1,3-ditert-butyl-1-oxidoimidazolidin-1-ium?
1,3-ditert-butyl-1-oxidoimidazolidin-1-ium has a molecular weight of 200.33 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-1-oxidoimidazolidin-1-ium is sourced from PubChem (CID 145039304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).