3-(3-ethenylhexadecyl)-1H-imidazol-3-ium

C21H39N2+ — CID 170944129

IUPAC3-(3-ethenylhexadecyl)-1H-imidazol-3-ium
SMILESC=CC(CCCCCCCCCCCCC)CC[n+]1cc[nH]c1
InChIInChI=1S/C21H38N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-21(4-2)16-18-23-19-17-22-20-23/h4,17,19-21H,2-3,5-16,18H2,1H3/p+1
InChIKeyQWFOVBJBKHJVON-UHFFFAOYSA-O
MW319.56 g/mol
LogP6.20
Rot. Bonds16

About 3-(3-ethenylhexadecyl)-1H-imidazol-3-ium

3-(3-ethenylhexadecyl)-1H-imidazol-3-ium (PubChem CID 170944129) has the molecular formula C21H39N2+ and a molecular weight of 319.56 g/mol. Its IUPAC name is 3-(3-ethenylhexadecyl)-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-(3-ethenylhexadecyl)-1H-imidazol-3-ium
PubChem CID170944129
Molecular FormulaC21H39N2+
Molecular Weight319.56 g/mol
Exact Mass319.31
IUPAC Name3-(3-ethenylhexadecyl)-1H-imidazol-3-ium
SMILESC=CC(CCCCCCCCCCCCC)CC[n+]1cc[nH]c1
InChIInChI=1S/C21H38N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-21(4-2)16-18-23-19-17-22-20-23/h4,17,19-21H,2-3,5-16,18H2,1H3/p+1
InChIKeyQWFOVBJBKHJVON-UHFFFAOYSA-O
XLogP6.20
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.56
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methylhexadecyl)-1H-imidazol-3-ium bromide
CID 141318726
1-(3-ethenyldodecyl)pyridin-1-ium iodide
CID 69119777
3-undecyl-1H-imidazol-3-ium
CID 69396571
3-hexadecyl-1H-imidazol-3-ium bromide
CID 66717877
10-ethenylnonadecane
CID 57244946
ethane;9-ethenylheptadecane;octane
CID 168985515
3-decyl-1H-imidazol-3-ium tetrafluoroborate
CID 154630009
1-(1H-imidazol-3-ium-3-yl)icosan-2-ol chloride
CID 175086396
3-[12-(1H-imidazol-3-ium-3-yl)dodecyl]-1H-imidazol-3-ium
CID 11454501
3-dodecyl-1H-imidazol-3-ium;(2S)-2-hydroxypropanoate
CID 134716361
3-octan-2-yl-1H-imidazol-3-ium
CID 66724305
(3R)-3-ethyloct-1-ene
CID 50898077

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethenylhexadecyl)-1H-imidazol-3-ium?
The IUPAC name of 3-(3-ethenylhexadecyl)-1H-imidazol-3-ium (CID 170944129) is 3-(3-ethenylhexadecyl)-1H-imidazol-3-ium.
What is the SMILES notation for 3-(3-ethenylhexadecyl)-1H-imidazol-3-ium?
The canonical SMILES for 3-(3-ethenylhexadecyl)-1H-imidazol-3-ium is C=CC(CCCCCCCCCCCCC)CC[n+]1cc[nH]c1.
What is the InChIKey of 3-(3-ethenylhexadecyl)-1H-imidazol-3-ium?
The InChIKey is QWFOVBJBKHJVON-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H38N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-21(4-2)16-18-23-19-17-22-20-23/h4,17,19-21H,2-3,5-16,18H2,1H3/p+1.
What are the key properties of 3-(3-ethenylhexadecyl)-1H-imidazol-3-ium?
3-(3-ethenylhexadecyl)-1H-imidazol-3-ium has a molecular weight of 319.56 g/mol, XLogP of 6.20, 16 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethenylhexadecyl)-1H-imidazol-3-ium is sourced from PubChem (CID 170944129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).