diethyl-(4-hydroxybut-2-ynyl)-(2-methylprop-2-enyl)azanium

C12H22NO+ — CID 154723297

IUPACdiethyl-(4-hydroxybut-2-ynyl)-(2-methylprop-2-enyl)azanium
SMILESC=C(C)C[N+](CC)(CC)CC#CCO
InChIInChI=1S/C12H22NO/c1-5-13(6-2,11-12(3)4)9-7-8-10-14/h14H,3,5-6,9-11H2,1-2,4H3/q+1
InChIKeyYTQXPOKXJDFMFZ-UHFFFAOYSA-N
MW196.31 g/mol
LogP1.41
Rot. Bonds5

About diethyl-(4-hydroxybut-2-ynyl)-(2-methylprop-2-enyl)azanium

diethyl-(4-hydroxybut-2-ynyl)-(2-methylprop-2-enyl)azanium (PubChem CID 154723297) has the molecular formula C12H22NO+ and a molecular weight of 196.31 g/mol. Its IUPAC name is diethyl-(4-hydroxybut-2-ynyl)-(2-methylprop-2-enyl)azanium.

Molecular Properties

Compound Namediethyl-(4-hydroxybut-2-ynyl)-(2-methylprop-2-enyl)azanium
PubChem CID154723297
Molecular FormulaC12H22NO+
Molecular Weight196.31 g/mol
Exact Mass196.17
IUPAC Namediethyl-(4-hydroxybut-2-ynyl)-(2-methylprop-2-enyl)azanium
SMILESC=C(C)C[N+](CC)(CC)CC#CCO
InChIInChI=1S/C12H22NO/c1-5-13(6-2,11-12(3)4)9-7-8-10-14/h14H,3,5-6,9-11H2,1-2,4H3/q+1
InChIKeyYTQXPOKXJDFMFZ-UHFFFAOYSA-N
XLogP1.41
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.31
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl-(4-hydroxybut-2-ynyl)-(2-methylprop-2-enyl)azanium?
The IUPAC name of diethyl-(4-hydroxybut-2-ynyl)-(2-methylprop-2-enyl)azanium (CID 154723297) is diethyl-(4-hydroxybut-2-ynyl)-(2-methylprop-2-enyl)azanium.
What is the SMILES notation for diethyl-(4-hydroxybut-2-ynyl)-(2-methylprop-2-enyl)azanium?
The canonical SMILES for diethyl-(4-hydroxybut-2-ynyl)-(2-methylprop-2-enyl)azanium is C=C(C)C[N+](CC)(CC)CC#CCO.
What is the InChIKey of diethyl-(4-hydroxybut-2-ynyl)-(2-methylprop-2-enyl)azanium?
The InChIKey is YTQXPOKXJDFMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22NO/c1-5-13(6-2,11-12(3)4)9-7-8-10-14/h14H,3,5-6,9-11H2,1-2,4H3/q+1.
What are the key properties of diethyl-(4-hydroxybut-2-ynyl)-(2-methylprop-2-enyl)azanium?
diethyl-(4-hydroxybut-2-ynyl)-(2-methylprop-2-enyl)azanium has a molecular weight of 196.31 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-(4-hydroxybut-2-ynyl)-(2-methylprop-2-enyl)azanium is sourced from PubChem (CID 154723297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).