triethyl(4-prop-2-enoyloxybutyl)azanium

C13H26NO2+ — CID 10421323

IUPACtriethyl(4-prop-2-enoyloxybutyl)azanium
SMILESC=CC(=O)OCCCC[N+](CC)(CC)CC
InChIInChI=1S/C13H26NO2/c1-5-13(15)16-12-10-9-11-14(6-2,7-3)8-4/h5H,1,6-12H2,2-4H3/q+1
InChIKeyXBTCQAUOOYJBGY-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.37
Rot. Bonds9

About triethyl(4-prop-2-enoyloxybutyl)azanium

triethyl(4-prop-2-enoyloxybutyl)azanium (PubChem CID 10421323) has the molecular formula C13H26NO2+ and a molecular weight of 228.36 g/mol. Its IUPAC name is triethyl(4-prop-2-enoyloxybutyl)azanium.

Molecular Properties

Compound Nametriethyl(4-prop-2-enoyloxybutyl)azanium
PubChem CID10421323
Molecular FormulaC13H26NO2+
Molecular Weight228.36 g/mol
Exact Mass228.20
IUPAC Nametriethyl(4-prop-2-enoyloxybutyl)azanium
SMILESC=CC(=O)OCCCC[N+](CC)(CC)CC
InChIInChI=1S/C13H26NO2/c1-5-13(15)16-12-10-9-11-14(6-2,7-3)8-4/h5H,1,6-12H2,2-4H3/q+1
InChIKeyXBTCQAUOOYJBGY-UHFFFAOYSA-N
XLogP2.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triethyl(4-prop-2-enoyloxybutyl)azanium?
The IUPAC name of triethyl(4-prop-2-enoyloxybutyl)azanium (CID 10421323) is triethyl(4-prop-2-enoyloxybutyl)azanium.
What is the SMILES notation for triethyl(4-prop-2-enoyloxybutyl)azanium?
The canonical SMILES for triethyl(4-prop-2-enoyloxybutyl)azanium is C=CC(=O)OCCCC[N+](CC)(CC)CC.
What is the InChIKey of triethyl(4-prop-2-enoyloxybutyl)azanium?
The InChIKey is XBTCQAUOOYJBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26NO2/c1-5-13(15)16-12-10-9-11-14(6-2,7-3)8-4/h5H,1,6-12H2,2-4H3/q+1.
What are the key properties of triethyl(4-prop-2-enoyloxybutyl)azanium?
triethyl(4-prop-2-enoyloxybutyl)azanium has a molecular weight of 228.36 g/mol, XLogP of 2.37, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl(4-prop-2-enoyloxybutyl)azanium is sourced from PubChem (CID 10421323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).