1-(2-ethoxyethyl)-1-oxido-2-pentadecyl-4,5-dihydroimidazol-1-ium

C22H44N2O2 — CID 54452568

IUPAC1-(2-ethoxyethyl)-1-oxido-2-pentadecyl-4,5-dihydroimidazol-1-ium
SMILESCCCCCCCCCCCCCCCC1=NCC[N+]1([O-])CCOCC
InChIInChI=1S/C22H44N2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-23-18-19-24(22,25)20-21-26-4-2/h3-21H2,1-2H3
InChIKeyWVYRVUAWZCNYKZ-UHFFFAOYSA-N
MW368.61 g/mol
LogP6.23
Rot. Bonds18

About 1-(2-ethoxyethyl)-1-oxido-2-pentadecyl-4,5-dihydroimidazol-1-ium

1-(2-ethoxyethyl)-1-oxido-2-pentadecyl-4,5-dihydroimidazol-1-ium (PubChem CID 54452568) has the molecular formula C22H44N2O2 and a molecular weight of 368.61 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-1-oxido-2-pentadecyl-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-1-oxido-2-pentadecyl-4,5-dihydroimidazol-1-ium
PubChem CID54452568
Molecular FormulaC22H44N2O2
Molecular Weight368.61 g/mol
Exact Mass368.34
IUPAC Name1-(2-ethoxyethyl)-1-oxido-2-pentadecyl-4,5-dihydroimidazol-1-ium
SMILESCCCCCCCCCCCCCCCC1=NCC[N+]1([O-])CCOCC
InChIInChI=1S/C22H44N2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-23-18-19-24(22,25)20-21-26-4-2/h3-21H2,1-2H3
InChIKeyWVYRVUAWZCNYKZ-UHFFFAOYSA-N
XLogP6.23
TPSA44.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.61
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-ethoxyethyl)-1-oxido-2-pentadecyl-4,5-dihydroimidazol-1-ium 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 1-ethyl-1-oxido-2-undecyl-4,5-dihydroimidazol-1-ium
CID 172755056
3-(1-oxido-2-tetradecyl-4,5-dihydroimidazol-1-ium-1-yl)propanoic acid
CID 172742625
2-(1-ethyl-2-pentadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanamine
CID 90169372
sodium 2-[1-[2-(carboxylatomethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetate
CID 165363739
disodium;2-[1-[2-(carboxymethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid;hydride;hydrate
CID 174730002
2-(2-dodecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
CID 20717134
2-(1-methyl-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
CID 19866351
2-(2-hexadecyl-1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate
CID 172744862
2-[1-ethyl-2-[(E)-heptadec-6-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330333
2-[1-ethyl-2-[(E)-henicos-12-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330761
2-[1-ethyl-2-[(E)-henicos-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330758
2-[1-ethyl-2-[(E)-tetradec-5-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330079

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-1-oxido-2-pentadecyl-4,5-dihydroimidazol-1-ium?
The IUPAC name of 1-(2-ethoxyethyl)-1-oxido-2-pentadecyl-4,5-dihydroimidazol-1-ium (CID 54452568) is 1-(2-ethoxyethyl)-1-oxido-2-pentadecyl-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for 1-(2-ethoxyethyl)-1-oxido-2-pentadecyl-4,5-dihydroimidazol-1-ium?
The canonical SMILES for 1-(2-ethoxyethyl)-1-oxido-2-pentadecyl-4,5-dihydroimidazol-1-ium is CCCCCCCCCCCCCCCC1=NCC[N+]1([O-])CCOCC.
What is the InChIKey of 1-(2-ethoxyethyl)-1-oxido-2-pentadecyl-4,5-dihydroimidazol-1-ium?
The InChIKey is WVYRVUAWZCNYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-23-18-19-24(22,25)20-21-26-4-2/h3-21H2,1-2H3.
What are the key properties of 1-(2-ethoxyethyl)-1-oxido-2-pentadecyl-4,5-dihydroimidazol-1-ium?
1-(2-ethoxyethyl)-1-oxido-2-pentadecyl-4,5-dihydroimidazol-1-ium has a molecular weight of 368.61 g/mol, XLogP of 6.23, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-1-oxido-2-pentadecyl-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 54452568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).