trimethyl(2-oxonioethyl)azanium

C5H15NO+2 — CID 21257979

IUPACtrimethyl(2-oxonioethyl)azanium
SMILESC[N+](C)(C)CC[OH2+]
InChIInChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1/p+1
InChIKeyOEYIOHPDSNJKLS-UHFFFAOYSA-O
MW105.18 g/mol
LogP-0.58
Rot. Bonds2

About trimethyl(2-oxonioethyl)azanium

trimethyl(2-oxonioethyl)azanium (PubChem CID 21257979) has the molecular formula C5H15NO+2 and a molecular weight of 105.18 g/mol. Its IUPAC name is trimethyl(2-oxonioethyl)azanium.

Molecular Properties

Compound Nametrimethyl(2-oxonioethyl)azanium
PubChem CID21257979
Molecular FormulaC5H15NO+2
Molecular Weight105.18 g/mol
Exact Mass105.11
IUPAC Nametrimethyl(2-oxonioethyl)azanium
SMILESC[N+](C)(C)CC[OH2+]
InChIInChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1/p+1
InChIKeyOEYIOHPDSNJKLS-UHFFFAOYSA-O
XLogP-0.58
TPSA22.90 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.18
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl(2-oxonioethyl)azanium?
The IUPAC name of trimethyl(2-oxonioethyl)azanium (CID 21257979) is trimethyl(2-oxonioethyl)azanium.
What is the SMILES notation for trimethyl(2-oxonioethyl)azanium?
The canonical SMILES for trimethyl(2-oxonioethyl)azanium is C[N+](C)(C)CC[OH2+].
What is the InChIKey of trimethyl(2-oxonioethyl)azanium?
The InChIKey is OEYIOHPDSNJKLS-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1/p+1.
What are the key properties of trimethyl(2-oxonioethyl)azanium?
trimethyl(2-oxonioethyl)azanium has a molecular weight of 105.18 g/mol, XLogP of -0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(2-oxonioethyl)azanium is sourced from PubChem (CID 21257979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).