1-ethenyl-1-hexadecyl-4,5-dihydroimidazol-1-ium

C21H41N2+ — CID 22365597

IUPAC1-ethenyl-1-hexadecyl-4,5-dihydroimidazol-1-ium
SMILESC=C[N+]1(CCCCCCCCCCCCCCCC)C=NCC1
InChIInChI=1S/C21H41N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23(4-2)20-18-22-21-23/h4,21H,2-3,5-20H2,1H3/q+1
InChIKeyPERKQFZEMAEVOI-UHFFFAOYSA-N
MW321.57 g/mol
LogP6.47
Rot. Bonds16

About 1-ethenyl-1-hexadecyl-4,5-dihydroimidazol-1-ium

1-ethenyl-1-hexadecyl-4,5-dihydroimidazol-1-ium (PubChem CID 22365597) has the molecular formula C21H41N2+ and a molecular weight of 321.57 g/mol. Its IUPAC name is 1-ethenyl-1-hexadecyl-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Name1-ethenyl-1-hexadecyl-4,5-dihydroimidazol-1-ium
PubChem CID22365597
Molecular FormulaC21H41N2+
Molecular Weight321.57 g/mol
Exact Mass321.33
IUPAC Name1-ethenyl-1-hexadecyl-4,5-dihydroimidazol-1-ium
SMILESC=C[N+]1(CCCCCCCCCCCCCCCC)C=NCC1
InChIInChI=1S/C21H41N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23(4-2)20-18-22-21-23/h4,21H,2-3,5-20H2,1H3/q+1
InChIKeyPERKQFZEMAEVOI-UHFFFAOYSA-N
XLogP6.47
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.57
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(2-butyldec-1-enyl)-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 57271596
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CID 70532326
2-(1-undecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
CID 57265843
2-(1-hexadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
CID 70259579
1,1-didecylaziridin-1-ium
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1,4-dimethyl-1,4-di(tetradecyl)piperazine-1,4-diium
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1-hexadecyl-4-[2-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octane
CID 102232931
disodium;ditridecyl 4,5-dihydroimidazol-1-ium-1,1-dicarboxylate;hydride
CID 173462212
1-oxido-1-pentyl-4,5-dihydrotriazol-1-ium
CID 87270022
1-hexadecyl-1-pentadecylpyrrolidin-1-ium
CID 69388333
1-octadecyl-1-[4-(1-octadecylpyrrolidin-1-ium-1-yl)butyl]pyrrolidin-1-ium
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Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-1-hexadecyl-4,5-dihydroimidazol-1-ium?
The IUPAC name of 1-ethenyl-1-hexadecyl-4,5-dihydroimidazol-1-ium (CID 22365597) is 1-ethenyl-1-hexadecyl-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for 1-ethenyl-1-hexadecyl-4,5-dihydroimidazol-1-ium?
The canonical SMILES for 1-ethenyl-1-hexadecyl-4,5-dihydroimidazol-1-ium is C=C[N+]1(CCCCCCCCCCCCCCCC)C=NCC1.
What is the InChIKey of 1-ethenyl-1-hexadecyl-4,5-dihydroimidazol-1-ium?
The InChIKey is PERKQFZEMAEVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23(4-2)20-18-22-21-23/h4,21H,2-3,5-20H2,1H3/q+1.
What are the key properties of 1-ethenyl-1-hexadecyl-4,5-dihydroimidazol-1-ium?
1-ethenyl-1-hexadecyl-4,5-dihydroimidazol-1-ium has a molecular weight of 321.57 g/mol, XLogP of 6.47, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-1-hexadecyl-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 22365597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).