2-(4,5-dimethylhexa-1,5-dien-2-yloxy)ethyl-ethyl-dimethylazanium

C14H28NO+ — CID 91361120

IUPAC2-(4,5-dimethylhexa-1,5-dien-2-yloxy)ethyl-ethyl-dimethylazanium
SMILESC=C(CC(C)C(=C)C)OCC[N+](C)(C)CC
InChIInChI=1S/C14H28NO/c1-8-15(6,7)9-10-16-14(5)11-13(4)12(2)3/h13H,2,5,8-11H2,1,3-4,6-7H3/q+1
InChIKeyVOEHHCNKWZIOAW-UHFFFAOYSA-N
MW226.38 g/mol
LogP3.22
Rot. Bonds8

About 2-(4,5-dimethylhexa-1,5-dien-2-yloxy)ethyl-ethyl-dimethylazanium

2-(4,5-dimethylhexa-1,5-dien-2-yloxy)ethyl-ethyl-dimethylazanium (PubChem CID 91361120) has the molecular formula C14H28NO+ and a molecular weight of 226.38 g/mol. Its IUPAC name is 2-(4,5-dimethylhexa-1,5-dien-2-yloxy)ethyl-ethyl-dimethylazanium.

Molecular Properties

Compound Name2-(4,5-dimethylhexa-1,5-dien-2-yloxy)ethyl-ethyl-dimethylazanium
PubChem CID91361120
Molecular FormulaC14H28NO+
Molecular Weight226.38 g/mol
Exact Mass226.22
IUPAC Name2-(4,5-dimethylhexa-1,5-dien-2-yloxy)ethyl-ethyl-dimethylazanium
SMILESC=C(CC(C)C(=C)C)OCC[N+](C)(C)CC
InChIInChI=1S/C14H28NO/c1-8-15(6,7)9-10-16-14(5)11-13(4)12(2)3/h13H,2,5,8-11H2,1,3-4,6-7H3/q+1
InChIKeyVOEHHCNKWZIOAW-UHFFFAOYSA-N
XLogP3.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.38
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

ethyl-[2-[3-[ethyl(dimethyl)azaniumyl]butanoyloxy]ethyl]-dimethylazanium diiodide
CID 24832972
ethyl 3,4-dimethylpent-4-enoate
CID 14786682
ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium iodide
CID 86070106
ethyl-[2-[4-[2-[ethyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium diiodide
CID 18528267
2,3-dimethylpent-1-ene;ethane
CID 143286891
ethane;bis(ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium);toluene
CID 54340892
2-ethenoxyethyl-ethyl-dimethylazanium
CID 86045194
ethyl-dimethyl-[3-(2-methylprop-2-enoylamino)pentyl]azanium
CID 87943234
2,3,5-trimethylocta-1,5-diene
CID 123730712
ethyl-dimethyl-(2-propoxyethyl)azanium
CID 87916189
ethyl-[2-[2-[2-[ethyl(dimethyl)azaniumyl]ethoxycarbonyl]benzoyl]oxyethyl]-dimethylazanium diiodide
CID 24833210
dimethyl-[2-(3-methylbutanoyloxy)ethyl]-pentylazanium
CID 123351545

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethylhexa-1,5-dien-2-yloxy)ethyl-ethyl-dimethylazanium?
The IUPAC name of 2-(4,5-dimethylhexa-1,5-dien-2-yloxy)ethyl-ethyl-dimethylazanium (CID 91361120) is 2-(4,5-dimethylhexa-1,5-dien-2-yloxy)ethyl-ethyl-dimethylazanium.
What is the SMILES notation for 2-(4,5-dimethylhexa-1,5-dien-2-yloxy)ethyl-ethyl-dimethylazanium?
The canonical SMILES for 2-(4,5-dimethylhexa-1,5-dien-2-yloxy)ethyl-ethyl-dimethylazanium is C=C(CC(C)C(=C)C)OCC[N+](C)(C)CC.
What is the InChIKey of 2-(4,5-dimethylhexa-1,5-dien-2-yloxy)ethyl-ethyl-dimethylazanium?
The InChIKey is VOEHHCNKWZIOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28NO/c1-8-15(6,7)9-10-16-14(5)11-13(4)12(2)3/h13H,2,5,8-11H2,1,3-4,6-7H3/q+1.
What are the key properties of 2-(4,5-dimethylhexa-1,5-dien-2-yloxy)ethyl-ethyl-dimethylazanium?
2-(4,5-dimethylhexa-1,5-dien-2-yloxy)ethyl-ethyl-dimethylazanium has a molecular weight of 226.38 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethylhexa-1,5-dien-2-yloxy)ethyl-ethyl-dimethylazanium is sourced from PubChem (CID 91361120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).