1-hexadecyl-4-methyl-1H-imidazol-1-ium chloride

C20H39ClN2 — CID 19880251

IUPAC1-hexadecyl-4-methyl-1H-imidazol-1-ium chloride
SMILESCCCCCCCCCCCCCCCC[NH+]1C=NC(C)=C1.[Cl-]
InChIInChI=1S/C20H38N2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-18-20(2)21-19-22;/h18-19H,3-17H2,1-2H3;1H
InChIKeyMFHWFEHQLNAUFD-UHFFFAOYSA-N
MW343.00 g/mol
LogP2.26
Rot. Bonds15

About 1-hexadecyl-4-methyl-1H-imidazol-1-ium chloride

1-hexadecyl-4-methyl-1H-imidazol-1-ium chloride (PubChem CID 19880251) has the molecular formula C20H39ClN2 and a molecular weight of 343.00 g/mol. Its IUPAC name is 1-hexadecyl-4-methyl-1H-imidazol-1-ium chloride.

Molecular Properties

Compound Name1-hexadecyl-4-methyl-1H-imidazol-1-ium chloride
PubChem CID19880251
Molecular FormulaC20H39ClN2
Molecular Weight343.00 g/mol
Exact Mass342.28
IUPAC Name1-hexadecyl-4-methyl-1H-imidazol-1-ium chloride
SMILESCCCCCCCCCCCCCCCC[NH+]1C=NC(C)=C1.[Cl-]
InChIInChI=1S/C20H38N2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-18-20(2)21-19-22;/h18-19H,3-17H2,1-2H3;1H
InChIKeyMFHWFEHQLNAUFD-UHFFFAOYSA-N
XLogP2.26
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.00
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-dodecyl-1H-imidazol-1-ium chloride
CID 11737372
1-octyl-1H-imidazol-1-ium chloride
CID 15801194
1-decyl-1H-imidazol-1-ium
CID 17841393
1-hexadecyl-1H-imidazol-1-ium bromide
CID 66717879
hexadecyl(trimethyl)azanium;1H-imidazol-1-ium;dichloride
CID 67115141
1-hexadecyl-4-methyl-1H-imidazol-1-ium iodide
CID 68109657
1-hexadecyl-4-methyl-1H-imidazol-1-ium bromide
CID 68109914
1-heptyl-1H-imidazol-1-ium chloride
CID 68469934
1-butyl-4-dodecyl-1H-imidazol-1-ium bromide
CID 118093701
1-butyl-4-hexyl-1H-imidazol-1-ium bromide
CID 118093706
1-(4,5-dihydroimidazol-1-yl)-N-ethylheptadec-1-en-2-amine
CID 141215519
1-hexadecyl-1H-imidazol-1-ium chloride
CID 146623489

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-4-methyl-1H-imidazol-1-ium chloride?
The IUPAC name of 1-hexadecyl-4-methyl-1H-imidazol-1-ium chloride (CID 19880251) is 1-hexadecyl-4-methyl-1H-imidazol-1-ium chloride.
What is the SMILES notation for 1-hexadecyl-4-methyl-1H-imidazol-1-ium chloride?
The canonical SMILES for 1-hexadecyl-4-methyl-1H-imidazol-1-ium chloride is CCCCCCCCCCCCCCCC[NH+]1C=NC(C)=C1.[Cl-].
What is the InChIKey of 1-hexadecyl-4-methyl-1H-imidazol-1-ium chloride?
The InChIKey is MFHWFEHQLNAUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-18-20(2)21-19-22;/h18-19H,3-17H2,1-2H3;1H.
What are the key properties of 1-hexadecyl-4-methyl-1H-imidazol-1-ium chloride?
1-hexadecyl-4-methyl-1H-imidazol-1-ium chloride has a molecular weight of 343.00 g/mol, XLogP of 2.26, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-4-methyl-1H-imidazol-1-ium chloride is sourced from PubChem (CID 19880251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).