2-(2-undecyl-4,5-dihydro-1H-imidazol-3-ium-3-yl)ethanol acetate

C18H36N2O3 — CID 25076563

IUPAC2-(2-undecyl-4,5-dihydro-1H-imidazol-3-ium-3-yl)ethanol acetate
SMILESCC(=O)[O-].CCCCCCCCCCCC1=[N+](CCO)CCN1
InChIInChI=1S/C16H32N2O.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-16-17-12-13-18(16)14-15-19;1-2(3)4/h19H,2-15H2,1H3;1H3,(H,3,4)
InChIKeyJQWVEKVPFBJSAK-UHFFFAOYSA-N
MW328.50 g/mol
LogP1.67
Rot. Bonds12

About 2-(2-undecyl-4,5-dihydro-1H-imidazol-3-ium-3-yl)ethanol acetate

2-(2-undecyl-4,5-dihydro-1H-imidazol-3-ium-3-yl)ethanol acetate (PubChem CID 25076563) has the molecular formula C18H36N2O3 and a molecular weight of 328.50 g/mol. Its IUPAC name is 2-(2-undecyl-4,5-dihydro-1H-imidazol-3-ium-3-yl)ethanol acetate.

Molecular Properties

Compound Name2-(2-undecyl-4,5-dihydro-1H-imidazol-3-ium-3-yl)ethanol acetate
PubChem CID25076563
Molecular FormulaC18H36N2O3
Molecular Weight328.50 g/mol
Exact Mass328.27
IUPAC Name2-(2-undecyl-4,5-dihydro-1H-imidazol-3-ium-3-yl)ethanol acetate
SMILESCC(=O)[O-].CCCCCCCCCCCC1=[N+](CCO)CCN1
InChIInChI=1S/C16H32N2O.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-16-17-12-13-18(16)14-15-19;1-2(3)4/h19H,2-15H2,1H3;1H3,(H,3,4)
InChIKeyJQWVEKVPFBJSAK-UHFFFAOYSA-N
XLogP1.67
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(2-undecyl-4,5-dihydro-1H-imidazol-3-ium-3-yl)ethanol acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;octan-1-ol;acetate
CID 175533805
zinc;hexane;diacetate
CID 174575867
decane-1-thiol acetate
CID 22212628
2-(3-methyl-2-undecyl-4,5-dihydro-1H-imidazol-3-ium-4-yl)ethanol chloride
CID 67885409
butylphosphanium acetate
CID 18551477
butylphosphanium diacetate
CID 172711940
carbanide;2-[3-ethyl-2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 157262664
4-butyl-1-undecylpyridin-1-ium acetate
CID 171570834
sodium;dodecanoate;ethane-1,2-diol
CID 23720166
magnesium;octanoate;chloride
CID 172837629
dodecanoate;tin(2+);acetate
CID 157367656
dicalcium;octadecanoate;chloride
CID 161460201

Frequently Asked Questions

What is the IUPAC name of 2-(2-undecyl-4,5-dihydro-1H-imidazol-3-ium-3-yl)ethanol acetate?
The IUPAC name of 2-(2-undecyl-4,5-dihydro-1H-imidazol-3-ium-3-yl)ethanol acetate (CID 25076563) is 2-(2-undecyl-4,5-dihydro-1H-imidazol-3-ium-3-yl)ethanol acetate.
What is the SMILES notation for 2-(2-undecyl-4,5-dihydro-1H-imidazol-3-ium-3-yl)ethanol acetate?
The canonical SMILES for 2-(2-undecyl-4,5-dihydro-1H-imidazol-3-ium-3-yl)ethanol acetate is CC(=O)[O-].CCCCCCCCCCCC1=[N+](CCO)CCN1.
What is the InChIKey of 2-(2-undecyl-4,5-dihydro-1H-imidazol-3-ium-3-yl)ethanol acetate?
The InChIKey is JQWVEKVPFBJSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-16-17-12-13-18(16)14-15-19;1-2(3)4/h19H,2-15H2,1H3;1H3,(H,3,4).
What are the key properties of 2-(2-undecyl-4,5-dihydro-1H-imidazol-3-ium-3-yl)ethanol acetate?
2-(2-undecyl-4,5-dihydro-1H-imidazol-3-ium-3-yl)ethanol acetate has a molecular weight of 328.50 g/mol, XLogP of 1.67, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-undecyl-4,5-dihydro-1H-imidazol-3-ium-3-yl)ethanol acetate is sourced from PubChem (CID 25076563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).