3-hexadecyl-4-methyl-1H-imidazol-3-ium chloride

C20H39ClN2 — CID 14209305

IUPAC3-hexadecyl-4-methyl-1H-imidazol-3-ium chloride
SMILESCCCCCCCCCCCCCCCC[n+]1c[nH]cc1C.[Cl-]
InChIInChI=1S/C20H38N2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-19-21-18-20(22)2;/h18-19H,3-17H2,1-2H3;1H
InChIKeyYOHPJXHUCUWOKV-UHFFFAOYSA-N
MW343.00 g/mol
LogP3.10
Rot. Bonds15

About 3-hexadecyl-4-methyl-1H-imidazol-3-ium chloride

3-hexadecyl-4-methyl-1H-imidazol-3-ium chloride (PubChem CID 14209305) has the molecular formula C20H39ClN2 and a molecular weight of 343.00 g/mol. Its IUPAC name is 3-hexadecyl-4-methyl-1H-imidazol-3-ium chloride.

Molecular Properties

Compound Name3-hexadecyl-4-methyl-1H-imidazol-3-ium chloride
PubChem CID14209305
Molecular FormulaC20H39ClN2
Molecular Weight343.00 g/mol
Exact Mass342.28
IUPAC Name3-hexadecyl-4-methyl-1H-imidazol-3-ium chloride
SMILESCCCCCCCCCCCCCCCC[n+]1c[nH]cc1C.[Cl-]
InChIInChI=1S/C20H38N2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-19-21-18-20(22)2;/h18-19H,3-17H2,1-2H3;1H
InChIKeyYOHPJXHUCUWOKV-UHFFFAOYSA-N
XLogP3.10
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.00
LogP ≤ 53.10
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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Frequently Asked Questions

What is the IUPAC name of 3-hexadecyl-4-methyl-1H-imidazol-3-ium chloride?
The IUPAC name of 3-hexadecyl-4-methyl-1H-imidazol-3-ium chloride (CID 14209305) is 3-hexadecyl-4-methyl-1H-imidazol-3-ium chloride.
What is the SMILES notation for 3-hexadecyl-4-methyl-1H-imidazol-3-ium chloride?
The canonical SMILES for 3-hexadecyl-4-methyl-1H-imidazol-3-ium chloride is CCCCCCCCCCCCCCCC[n+]1c[nH]cc1C.[Cl-].
What is the InChIKey of 3-hexadecyl-4-methyl-1H-imidazol-3-ium chloride?
The InChIKey is YOHPJXHUCUWOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-19-21-18-20(22)2;/h18-19H,3-17H2,1-2H3;1H.
What are the key properties of 3-hexadecyl-4-methyl-1H-imidazol-3-ium chloride?
3-hexadecyl-4-methyl-1H-imidazol-3-ium chloride has a molecular weight of 343.00 g/mol, XLogP of 3.10, 15 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecyl-4-methyl-1H-imidazol-3-ium chloride is sourced from PubChem (CID 14209305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).