1-(2-methyl-3-tetradecyl-1H-imidazol-3-ium-4-yl)ethanol

C20H39N2O+ — CID 3008072

IUPAC1-(2-methyl-3-tetradecyl-1H-imidazol-3-ium-4-yl)ethanol
SMILESCCCCCCCCCCCCCC[n+]1c(C(C)O)c[nH]c1C
InChIInChI=1S/C20H38N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-19(3)21-17-20(22)18(2)23/h17-18,23H,4-16H2,1-3H3/p+1
InChIKeyNUAGGXRRERUXDC-UHFFFAOYSA-O
MW323.55 g/mol
LogP5.37
Rot. Bonds14

About 1-(2-methyl-3-tetradecyl-1H-imidazol-3-ium-4-yl)ethanol

1-(2-methyl-3-tetradecyl-1H-imidazol-3-ium-4-yl)ethanol (PubChem CID 3008072) has the molecular formula C20H39N2O+ and a molecular weight of 323.55 g/mol. Its IUPAC name is 1-(2-methyl-3-tetradecyl-1H-imidazol-3-ium-4-yl)ethanol.

Molecular Properties

Compound Name1-(2-methyl-3-tetradecyl-1H-imidazol-3-ium-4-yl)ethanol
PubChem CID3008072
Molecular FormulaC20H39N2O+
Molecular Weight323.55 g/mol
Exact Mass323.31
IUPAC Name1-(2-methyl-3-tetradecyl-1H-imidazol-3-ium-4-yl)ethanol
SMILESCCCCCCCCCCCCCC[n+]1c(C(C)O)c[nH]c1C
InChIInChI=1S/C20H38N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-19(3)21-17-20(22)18(2)23/h17-18,23H,4-16H2,1-3H3/p+1
InChIKeyNUAGGXRRERUXDC-UHFFFAOYSA-O
XLogP5.37
TPSA39.90 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.55
LogP ≤ 55.37
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3-tetradecyl-1H-imidazol-3-ium-4-yl)ethanol?
The IUPAC name of 1-(2-methyl-3-tetradecyl-1H-imidazol-3-ium-4-yl)ethanol (CID 3008072) is 1-(2-methyl-3-tetradecyl-1H-imidazol-3-ium-4-yl)ethanol.
What is the SMILES notation for 1-(2-methyl-3-tetradecyl-1H-imidazol-3-ium-4-yl)ethanol?
The canonical SMILES for 1-(2-methyl-3-tetradecyl-1H-imidazol-3-ium-4-yl)ethanol is CCCCCCCCCCCCCC[n+]1c(C(C)O)c[nH]c1C.
What is the InChIKey of 1-(2-methyl-3-tetradecyl-1H-imidazol-3-ium-4-yl)ethanol?
The InChIKey is NUAGGXRRERUXDC-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H38N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-19(3)21-17-20(22)18(2)23/h17-18,23H,4-16H2,1-3H3/p+1.
What are the key properties of 1-(2-methyl-3-tetradecyl-1H-imidazol-3-ium-4-yl)ethanol?
1-(2-methyl-3-tetradecyl-1H-imidazol-3-ium-4-yl)ethanol has a molecular weight of 323.55 g/mol, XLogP of 5.37, 14 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3-tetradecyl-1H-imidazol-3-ium-4-yl)ethanol is sourced from PubChem (CID 3008072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).