2,2-dimethylimidazolidin-1-ium 1-oxide

C5H11N2O+ — CID 22140707

IUPAC2,2-dimethylimidazolidin-1-ium 1-oxide
SMILESCC1(C)NCC[N+]1=O
InChIInChI=1S/C5H11N2O/c1-5(2)6-3-4-7(5)8/h6H,3-4H2,1-2H3/q+1
InChIKeyQYIWMSQRGWGSPM-UHFFFAOYSA-N
MW115.16 g/mol
LogP0.10
Rot. Bonds

About 2,2-dimethylimidazolidin-1-ium 1-oxide

2,2-dimethylimidazolidin-1-ium 1-oxide (PubChem CID 22140707) has the molecular formula C5H11N2O+ and a molecular weight of 115.16 g/mol. Its IUPAC name is 2,2-dimethylimidazolidin-1-ium 1-oxide.

Molecular Properties

Compound Name2,2-dimethylimidazolidin-1-ium 1-oxide
PubChem CID22140707
Molecular FormulaC5H11N2O+
Molecular Weight115.16 g/mol
Exact Mass115.09
IUPAC Name2,2-dimethylimidazolidin-1-ium 1-oxide
SMILESCC1(C)NCC[N+]1=O
InChIInChI=1S/C5H11N2O/c1-5(2)6-3-4-7(5)8/h6H,3-4H2,1-2H3/q+1
InChIKeyQYIWMSQRGWGSPM-UHFFFAOYSA-N
XLogP0.10
TPSA32.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.16
LogP ≤ 50.10
H-Bond Donors ≤ 51
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 2,2-dimethylimidazolidin-1-ium 1-oxide?
The IUPAC name of 2,2-dimethylimidazolidin-1-ium 1-oxide (CID 22140707) is 2,2-dimethylimidazolidin-1-ium 1-oxide.
What is the SMILES notation for 2,2-dimethylimidazolidin-1-ium 1-oxide?
The canonical SMILES for 2,2-dimethylimidazolidin-1-ium 1-oxide is CC1(C)NCC[N+]1=O.
What is the InChIKey of 2,2-dimethylimidazolidin-1-ium 1-oxide?
The InChIKey is QYIWMSQRGWGSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N2O/c1-5(2)6-3-4-7(5)8/h6H,3-4H2,1-2H3/q+1.
What are the key properties of 2,2-dimethylimidazolidin-1-ium 1-oxide?
2,2-dimethylimidazolidin-1-ium 1-oxide has a molecular weight of 115.16 g/mol, XLogP of 0.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylimidazolidin-1-ium 1-oxide is sourced from PubChem (CID 22140707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).