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

C12H21NO — CID 154716950

IUPACdiethyl-(4-hydroxybut-2-ynyl)-(2-methylprop-2-enyl)azanium
SMILESC=C(C)C[N+]([CH-]C#CCO)(CC)CC
InChIInChI=1S/C12H21NO/c1-5-13(6-2,11-12(3)4)9-7-8-10-14/h9,14H,3,5-6,10-11H2,1-2,4H3
InChIKeyQIJHCLVGDFPMCE-UHFFFAOYSA-N
MW195.31 g/mol
LogP1.58
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 154716950) has the molecular formula C12H21NO and a molecular weight of 195.31 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 CID154716950
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Namediethyl-(4-hydroxybut-2-ynyl)-(2-methylprop-2-enyl)azanium
SMILESC=C(C)C[N+]([CH-]C#CCO)(CC)CC
InChIInChI=1S/C12H21NO/c1-5-13(6-2,11-12(3)4)9-7-8-10-14/h9,14H,3,5-6,10-11H2,1-2,4H3
InChIKeyQIJHCLVGDFPMCE-UHFFFAOYSA-N
XLogP1.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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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Related Compounds

2-[2-Hydroxyethyl(2-methylprop-2-enyl)amino]ethanol
CID 42881
N-(2-Hydroxyethyl)-N,N,2-trimethylprop-2-en-1-aminium chloride
CID 71328243
4-Hydroxybut-2-ynyl-(2-methylprop-2-enyl)-dipropylazanium
CID 154711066
Dibutyl-(4-hydroxybut-2-ynyl)-(2-methylprop-2-enyl)azanium
CID 154715706
Diethyl-(4-hydroxybut-2-ynyl)-(2-methylprop-2-enyl)azanium
CID 154723297
4-Hydroxybut-2-ynyl-(2-methylprop-2-enyl)-dipropylazanium
CID 154723315
Dibutyl-(4-hydroxybut-2-ynyl)-(2-methylprop-2-enyl)azanium
CID 154723399
Dibutyl(4-hydroxybut-2-YN-1-YL)(prop-2-EN-1-YL)azanium
CID 40453370
Dibutyl-(4-hydroxybut-2-ynyl)-prop-2-enylazanium bromide
CID 45127586
1-[Methyl(2-methylprop-2-enyl)amino]ethanol
CID 23062121
N-hydroxyethyl-N,2-dimethyl-2-propene-1-amine
CID 52146248
2-[Ethyl(2-methylprop-2-enyl)amino]ethanol
CID 60685613

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 154716950) 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+]([CH-]C#CCO)(CC)CC.
What is the InChIKey of diethyl-(4-hydroxybut-2-ynyl)-(2-methylprop-2-enyl)azanium?
The InChIKey is QIJHCLVGDFPMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-5-13(6-2,11-12(3)4)9-7-8-10-14/h9,14H,3,5-6,10-11H2,1-2,4H3.
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 195.31 g/mol, XLogP of 1.58, 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 154716950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).