4-ethyl-2,2,5,5-tetramethyl-3-oxidoimidazole-1,3-diium 1-oxide

C9H17N2O2+ — CID 6420746

IUPAC4-ethyl-2,2,5,5-tetramethyl-3-oxidoimidazole-1,3-diium 1-oxide
SMILESCCC1=[N+]([O-])C(C)(C)[N+](=O)C1(C)C
InChIInChI=1S/C9H17N2O2/c1-6-7-8(2,3)11(13)9(4,5)10(7)12/h6H2,1-5H3/q+1
InChIKeyPVSKHNZAFVUYHW-UHFFFAOYSA-N
MW185.25 g/mol
LogP1.65
Rot. Bonds1

About 4-ethyl-2,2,5,5-tetramethyl-3-oxidoimidazole-1,3-diium 1-oxide

4-ethyl-2,2,5,5-tetramethyl-3-oxidoimidazole-1,3-diium 1-oxide (PubChem CID 6420746) has the molecular formula C9H17N2O2+ and a molecular weight of 185.25 g/mol. Its IUPAC name is 4-ethyl-2,2,5,5-tetramethyl-3-oxidoimidazole-1,3-diium 1-oxide.

Molecular Properties

Compound Name4-ethyl-2,2,5,5-tetramethyl-3-oxidoimidazole-1,3-diium 1-oxide
PubChem CID6420746
Molecular FormulaC9H17N2O2+
Molecular Weight185.25 g/mol
Exact Mass185.13
IUPAC Name4-ethyl-2,2,5,5-tetramethyl-3-oxidoimidazole-1,3-diium 1-oxide
SMILESCCC1=[N+]([O-])C(C)(C)[N+](=O)C1(C)C
InChIInChI=1S/C9H17N2O2/c1-6-7-8(2,3)11(13)9(4,5)10(7)12/h6H2,1-5H3/q+1
InChIKeyPVSKHNZAFVUYHW-UHFFFAOYSA-N
XLogP1.65
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 51.65
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 4-ethyl-2,2,5,5-tetramethyl-3-oxidoimidazole-1,3-diium 1-oxide?
The IUPAC name of 4-ethyl-2,2,5,5-tetramethyl-3-oxidoimidazole-1,3-diium 1-oxide (CID 6420746) is 4-ethyl-2,2,5,5-tetramethyl-3-oxidoimidazole-1,3-diium 1-oxide.
What is the SMILES notation for 4-ethyl-2,2,5,5-tetramethyl-3-oxidoimidazole-1,3-diium 1-oxide?
The canonical SMILES for 4-ethyl-2,2,5,5-tetramethyl-3-oxidoimidazole-1,3-diium 1-oxide is CCC1=[N+]([O-])C(C)(C)[N+](=O)C1(C)C.
What is the InChIKey of 4-ethyl-2,2,5,5-tetramethyl-3-oxidoimidazole-1,3-diium 1-oxide?
The InChIKey is PVSKHNZAFVUYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2O2/c1-6-7-8(2,3)11(13)9(4,5)10(7)12/h6H2,1-5H3/q+1.
What are the key properties of 4-ethyl-2,2,5,5-tetramethyl-3-oxidoimidazole-1,3-diium 1-oxide?
4-ethyl-2,2,5,5-tetramethyl-3-oxidoimidazole-1,3-diium 1-oxide has a molecular weight of 185.25 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2,2,5,5-tetramethyl-3-oxidoimidazole-1,3-diium 1-oxide is sourced from PubChem (CID 6420746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).