triethyl-(3-oxo-3-pyrrolidin-1-ylpropyl)azanium

C13H27N2O+ — CID 58609032

IUPACtriethyl-(3-oxo-3-pyrrolidin-1-ylpropyl)azanium
SMILESCC[N+](CC)(CC)CCC(=O)N1CCCC1
InChIInChI=1S/C13H27N2O/c1-4-15(5-2,6-3)12-9-13(16)14-10-7-8-11-14/h4-12H2,1-3H3/q+1
InChIKeyVMNVMQOGYHLPEO-UHFFFAOYSA-N
MW227.37 g/mol
LogP1.88
Rot. Bonds6

About triethyl-(3-oxo-3-pyrrolidin-1-ylpropyl)azanium

triethyl-(3-oxo-3-pyrrolidin-1-ylpropyl)azanium (PubChem CID 58609032) has the molecular formula C13H27N2O+ and a molecular weight of 227.37 g/mol. Its IUPAC name is triethyl-(3-oxo-3-pyrrolidin-1-ylpropyl)azanium.

Molecular Properties

Compound Nametriethyl-(3-oxo-3-pyrrolidin-1-ylpropyl)azanium
PubChem CID58609032
Molecular FormulaC13H27N2O+
Molecular Weight227.37 g/mol
Exact Mass227.21
IUPAC Nametriethyl-(3-oxo-3-pyrrolidin-1-ylpropyl)azanium
SMILESCC[N+](CC)(CC)CCC(=O)N1CCCC1
InChIInChI=1S/C13H27N2O/c1-4-15(5-2,6-3)12-9-13(16)14-10-7-8-11-14/h4-12H2,1-3H3/q+1
InChIKeyVMNVMQOGYHLPEO-UHFFFAOYSA-N
XLogP1.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.37
LogP ≤ 51.88
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-oxo-3-pyrrolidin-1-ylpropyl)azanium?
The IUPAC name of triethyl-(3-oxo-3-pyrrolidin-1-ylpropyl)azanium (CID 58609032) is triethyl-(3-oxo-3-pyrrolidin-1-ylpropyl)azanium.
What is the SMILES notation for triethyl-(3-oxo-3-pyrrolidin-1-ylpropyl)azanium?
The canonical SMILES for triethyl-(3-oxo-3-pyrrolidin-1-ylpropyl)azanium is CC[N+](CC)(CC)CCC(=O)N1CCCC1.
What is the InChIKey of triethyl-(3-oxo-3-pyrrolidin-1-ylpropyl)azanium?
The InChIKey is VMNVMQOGYHLPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N2O/c1-4-15(5-2,6-3)12-9-13(16)14-10-7-8-11-14/h4-12H2,1-3H3/q+1.
What are the key properties of triethyl-(3-oxo-3-pyrrolidin-1-ylpropyl)azanium?
triethyl-(3-oxo-3-pyrrolidin-1-ylpropyl)azanium has a molecular weight of 227.37 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-(3-oxo-3-pyrrolidin-1-ylpropyl)azanium is sourced from PubChem (CID 58609032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).