ethyl(trimethyl)azanium;3-methyloxet-2-one

C9H18NO2+ — CID 70424422

IUPACethyl(trimethyl)azanium;3-methyloxet-2-one
SMILESCC1=COC1=O.CC[N+](C)(C)C
InChIInChI=1S/C5H14N.C4H4O2/c1-5-6(2,3)4;1-3-2-6-4(3)5/h5H2,1-4H3;2H,1H3/q+1;
InChIKeyNZLZGBRKVIYTSS-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.16
Rot. Bonds1

About ethyl(trimethyl)azanium;3-methyloxet-2-one

ethyl(trimethyl)azanium;3-methyloxet-2-one (PubChem CID 70424422) has the molecular formula C9H18NO2+ and a molecular weight of 172.25 g/mol. Its IUPAC name is ethyl(trimethyl)azanium;3-methyloxet-2-one.

Molecular Properties

Compound Nameethyl(trimethyl)azanium;3-methyloxet-2-one
PubChem CID70424422
Molecular FormulaC9H18NO2+
Molecular Weight172.25 g/mol
Exact Mass172.13
IUPAC Nameethyl(trimethyl)azanium;3-methyloxet-2-one
SMILESCC1=COC1=O.CC[N+](C)(C)C
InChIInChI=1S/C5H14N.C4H4O2/c1-5-6(2,3)4;1-3-2-6-4(3)5/h5H2,1-4H3;2H,1H3/q+1;
InChIKeyNZLZGBRKVIYTSS-UHFFFAOYSA-N
XLogP1.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.16
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 ethyl(trimethyl)azanium;3-methyloxet-2-one?
The IUPAC name of ethyl(trimethyl)azanium;3-methyloxet-2-one (CID 70424422) is ethyl(trimethyl)azanium;3-methyloxet-2-one.
What is the SMILES notation for ethyl(trimethyl)azanium;3-methyloxet-2-one?
The canonical SMILES for ethyl(trimethyl)azanium;3-methyloxet-2-one is CC1=COC1=O.CC[N+](C)(C)C.
What is the InChIKey of ethyl(trimethyl)azanium;3-methyloxet-2-one?
The InChIKey is NZLZGBRKVIYTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14N.C4H4O2/c1-5-6(2,3)4;1-3-2-6-4(3)5/h5H2,1-4H3;2H,1H3/q+1;.
What are the key properties of ethyl(trimethyl)azanium;3-methyloxet-2-one?
ethyl(trimethyl)azanium;3-methyloxet-2-one has a molecular weight of 172.25 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl(trimethyl)azanium;3-methyloxet-2-one is sourced from PubChem (CID 70424422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).