3-decyl-2,4,5-trimethyl-1H-imidazol-3-ium

C16H31N2+ — CID 164896489

IUPAC3-decyl-2,4,5-trimethyl-1H-imidazol-3-ium
SMILESCCCCCCCCCC[n+]1c(C)[nH]c(C)c1C
InChIInChI=1S/C16H30N2/c1-5-6-7-8-9-10-11-12-13-18-15(3)14(2)17-16(18)4/h5-13H2,1-4H3/p+1
InChIKeyLDXKVAJZTFTBKD-UHFFFAOYSA-O
MW251.44 g/mol
LogP4.37
Rot. Bonds9

About 3-decyl-2,4,5-trimethyl-1H-imidazol-3-ium

3-decyl-2,4,5-trimethyl-1H-imidazol-3-ium (PubChem CID 164896489) has the molecular formula C16H31N2+ and a molecular weight of 251.44 g/mol. Its IUPAC name is 3-decyl-2,4,5-trimethyl-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-decyl-2,4,5-trimethyl-1H-imidazol-3-ium
PubChem CID164896489
Molecular FormulaC16H31N2+
Molecular Weight251.44 g/mol
Exact Mass251.25
IUPAC Name3-decyl-2,4,5-trimethyl-1H-imidazol-3-ium
SMILESCCCCCCCCCC[n+]1c(C)[nH]c(C)c1C
InChIInChI=1S/C16H30N2/c1-5-6-7-8-9-10-11-12-13-18-15(3)14(2)17-16(18)4/h5-13H2,1-4H3/p+1
InChIKeyLDXKVAJZTFTBKD-UHFFFAOYSA-O
XLogP4.37
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.44
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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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Related Compounds

3-ethyl-2,4,5-trimethyl-1H-imidazol-3-ium chloride
CID 160819911
3-butyl-2-methyl-1H-benzimidazol-3-ium iodide
CID 141472631
1-(3-hexadecyl-2-methyl-1H-imidazol-3-ium-4-yl)ethanol
CID 3008073
1,2,3,4,5,6-hexakis-decylpyridin-1-ium chloride
CID 23615634
3-heptyl-2,4-dimethyl-1,3-thiazol-3-ium iodide
CID 13366446
bis(3-dodecyl-2-methyl-1H-imidazol-3-ium) dibromide
CID 67713981
CID 161246447
CID 161246447
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782
dohexacontane
CID 522644
hexadecane;pentadecane
CID 159687875
dooctacontane
CID 522649

Frequently Asked Questions

What is the IUPAC name of 3-decyl-2,4,5-trimethyl-1H-imidazol-3-ium?
The IUPAC name of 3-decyl-2,4,5-trimethyl-1H-imidazol-3-ium (CID 164896489) is 3-decyl-2,4,5-trimethyl-1H-imidazol-3-ium.
What is the SMILES notation for 3-decyl-2,4,5-trimethyl-1H-imidazol-3-ium?
The canonical SMILES for 3-decyl-2,4,5-trimethyl-1H-imidazol-3-ium is CCCCCCCCCC[n+]1c(C)[nH]c(C)c1C.
What is the InChIKey of 3-decyl-2,4,5-trimethyl-1H-imidazol-3-ium?
The InChIKey is LDXKVAJZTFTBKD-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H30N2/c1-5-6-7-8-9-10-11-12-13-18-15(3)14(2)17-16(18)4/h5-13H2,1-4H3/p+1.
What are the key properties of 3-decyl-2,4,5-trimethyl-1H-imidazol-3-ium?
3-decyl-2,4,5-trimethyl-1H-imidazol-3-ium has a molecular weight of 251.44 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decyl-2,4,5-trimethyl-1H-imidazol-3-ium is sourced from PubChem (CID 164896489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).