2-(5-hexadecyl-1H-imidazol-3-ium-3-yl)ethanol

C21H41N2O+ — CID 162715974

IUPAC2-(5-hexadecyl-1H-imidazol-3-ium-3-yl)ethanol
SMILESCCCCCCCCCCCCCCCCc1c[n+](CCO)c[nH]1
InChIInChI=1S/C21H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-19-23(17-18-24)20-22-21/h19-20,24H,2-18H2,1H3/p+1
InChIKeyNZUPBJOCBVBPGQ-UHFFFAOYSA-O
MW337.57 g/mol
LogP5.32
Rot. Bonds17

About 2-(5-hexadecyl-1H-imidazol-3-ium-3-yl)ethanol

2-(5-hexadecyl-1H-imidazol-3-ium-3-yl)ethanol (PubChem CID 162715974) has the molecular formula C21H41N2O+ and a molecular weight of 337.57 g/mol. Its IUPAC name is 2-(5-hexadecyl-1H-imidazol-3-ium-3-yl)ethanol.

Molecular Properties

Compound Name2-(5-hexadecyl-1H-imidazol-3-ium-3-yl)ethanol
PubChem CID162715974
Molecular FormulaC21H41N2O+
Molecular Weight337.57 g/mol
Exact Mass337.32
IUPAC Name2-(5-hexadecyl-1H-imidazol-3-ium-3-yl)ethanol
SMILESCCCCCCCCCCCCCCCCc1c[n+](CCO)c[nH]1
InChIInChI=1S/C21H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-19-23(17-18-24)20-22-21/h19-20,24H,2-18H2,1H3/p+1
InChIKeyNZUPBJOCBVBPGQ-UHFFFAOYSA-O
XLogP5.32
TPSA39.90 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.57
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(5-hexadecyl-1H-imidazol-3-ium-3-yl)ethanol 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

3-hexadecyl-5-methyl-1H-imidazol-3-ium
CID 14157056
5-hexyl-1H-pyrrol-2-ol;hydrate
CID 141136224
2,3-dimethyl-5-octadecyl-1H-imidazol-3-ium chloride
CID 141475876
2,3-dimethyl-5-tetradecyl-1H-imidazol-3-ium chloride
CID 141475875
2-henicosyl-1H-pyrrole
CID 173176320
3,5-diheptyl-1-nonadecylpyridin-1-ium
CID 69395824
1-heptadecyl-3,5-dipropylpyridin-1-ium
CID 69388457
1-dodecyl-3,5-di(tetradecyl)pyridin-1-ium
CID 69395325
3,5-di(pentadecyl)-1-tridecylpyridin-1-ium
CID 154158028
3,5-didecyl-1-heptadecylpyridin-1-ium
CID 154159083
2-hexacosyl-1H-pyrrole
CID 173177329
2-heptadecyl-3-octadecyl-1H-imidazol-3-ium
CID 137364034

Frequently Asked Questions

What is the IUPAC name of 2-(5-hexadecyl-1H-imidazol-3-ium-3-yl)ethanol?
The IUPAC name of 2-(5-hexadecyl-1H-imidazol-3-ium-3-yl)ethanol (CID 162715974) is 2-(5-hexadecyl-1H-imidazol-3-ium-3-yl)ethanol.
What is the SMILES notation for 2-(5-hexadecyl-1H-imidazol-3-ium-3-yl)ethanol?
The canonical SMILES for 2-(5-hexadecyl-1H-imidazol-3-ium-3-yl)ethanol is CCCCCCCCCCCCCCCCc1c[n+](CCO)c[nH]1.
What is the InChIKey of 2-(5-hexadecyl-1H-imidazol-3-ium-3-yl)ethanol?
The InChIKey is NZUPBJOCBVBPGQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-19-23(17-18-24)20-22-21/h19-20,24H,2-18H2,1H3/p+1.
What are the key properties of 2-(5-hexadecyl-1H-imidazol-3-ium-3-yl)ethanol?
2-(5-hexadecyl-1H-imidazol-3-ium-3-yl)ethanol has a molecular weight of 337.57 g/mol, XLogP of 5.32, 17 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hexadecyl-1H-imidazol-3-ium-3-yl)ethanol is sourced from PubChem (CID 162715974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).