triethyl(3-oxobutyl)azanium

C10H22NO+ — CID 90094610

IUPACtriethyl(3-oxobutyl)azanium
SMILESCC[N+](CC)(CC)CCC(C)=O
InChIInChI=1S/C10H22NO/c1-5-11(6-2,7-3)9-8-10(4)12/h5-9H2,1-4H3/q+1
InChIKeyKMWZJFJYNIZYFR-UHFFFAOYSA-N
MW172.29 g/mol
LogP1.84
Rot. Bonds6

About triethyl(3-oxobutyl)azanium

triethyl(3-oxobutyl)azanium (PubChem CID 90094610) has the molecular formula C10H22NO+ and a molecular weight of 172.29 g/mol. Its IUPAC name is triethyl(3-oxobutyl)azanium.

Molecular Properties

Compound Nametriethyl(3-oxobutyl)azanium
PubChem CID90094610
Molecular FormulaC10H22NO+
Molecular Weight172.29 g/mol
Exact Mass172.17
IUPAC Nametriethyl(3-oxobutyl)azanium
SMILESCC[N+](CC)(CC)CCC(C)=O
InChIInChI=1S/C10H22NO/c1-5-11(6-2,7-3)9-8-10(4)12/h5-9H2,1-4H3/q+1
InChIKeyKMWZJFJYNIZYFR-UHFFFAOYSA-N
XLogP1.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 triethyl(3-oxobutyl)azanium?
The IUPAC name of triethyl(3-oxobutyl)azanium (CID 90094610) is triethyl(3-oxobutyl)azanium.
What is the SMILES notation for triethyl(3-oxobutyl)azanium?
The canonical SMILES for triethyl(3-oxobutyl)azanium is CC[N+](CC)(CC)CCC(C)=O.
What is the InChIKey of triethyl(3-oxobutyl)azanium?
The InChIKey is KMWZJFJYNIZYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22NO/c1-5-11(6-2,7-3)9-8-10(4)12/h5-9H2,1-4H3/q+1.
What are the key properties of triethyl(3-oxobutyl)azanium?
triethyl(3-oxobutyl)azanium has a molecular weight of 172.29 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl(3-oxobutyl)azanium is sourced from PubChem (CID 90094610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).