2-(1-hexadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol

C21H43N2O+ — CID 70259579

IUPAC2-(1-hexadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
SMILESCCCCCCCCCCCCCCCC[N+]1(CCO)C=NCC1
InChIInChI=1S/C21H43N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-23(19-20-24)18-16-22-21-23/h21,24H,2-20H2,1H3/q+1
InChIKeyUXCYLIIAXZVPDJ-UHFFFAOYSA-N
MW339.59 g/mol
LogP5.32
Rot. Bonds17

About 2-(1-hexadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol

2-(1-hexadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol (PubChem CID 70259579) has the molecular formula C21H43N2O+ and a molecular weight of 339.59 g/mol. Its IUPAC name is 2-(1-hexadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol.

Molecular Properties

Compound Name2-(1-hexadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
PubChem CID70259579
Molecular FormulaC21H43N2O+
Molecular Weight339.59 g/mol
Exact Mass339.34
IUPAC Name2-(1-hexadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
SMILESCCCCCCCCCCCCCCCC[N+]1(CCO)C=NCC1
InChIInChI=1S/C21H43N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-23(19-20-24)18-16-22-21-23/h21,24H,2-20H2,1H3/q+1
InChIKeyUXCYLIIAXZVPDJ-UHFFFAOYSA-N
XLogP5.32
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.59
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-undecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
CID 57265843
2-[1-(2-butyldec-1-enyl)-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 57271596
2-(1-hexyl-3-methyl-2H-imidazol-1-ium-1-yl)ethanol
CID 175401521
1-ethenyl-1-hexadecyl-4,5-dihydroimidazol-1-ium
CID 22365597
1-methyl-1-octadec-9-enyl-4,5-dihydroimidazol-1-ium
CID 70532326
2-(1-hexadecylpyrrolidin-1-ium-1-yl)ethanol
CID 134818001
2-(1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate
CID 172767554
2-(1-heptylpiperidin-1-ium-1-yl)ethanol
CID 21152839
2-[1-(1-hydroxytetradecyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid
CID 150121547
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
disodium;ditridecyl 4,5-dihydroimidazol-1-ium-1,1-dicarboxylate;hydride
CID 173462212

Frequently Asked Questions

What is the IUPAC name of 2-(1-hexadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol?
The IUPAC name of 2-(1-hexadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol (CID 70259579) is 2-(1-hexadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol.
What is the SMILES notation for 2-(1-hexadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol?
The canonical SMILES for 2-(1-hexadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol is CCCCCCCCCCCCCCCC[N+]1(CCO)C=NCC1.
What is the InChIKey of 2-(1-hexadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol?
The InChIKey is UXCYLIIAXZVPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-23(19-20-24)18-16-22-21-23/h21,24H,2-20H2,1H3/q+1.
What are the key properties of 2-(1-hexadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol?
2-(1-hexadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol has a molecular weight of 339.59 g/mol, XLogP of 5.32, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hexadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol is sourced from PubChem (CID 70259579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).