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

C20H39N2+ — CID 14209306

IUPAC3-hexadecyl-4-methyl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCC[n+]1c[nH]cc1C
InChIInChI=1S/C20H38N2/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/p+1
InChIKeyNWQIYTMBOQMCAD-UHFFFAOYSA-O
MW307.55 g/mol
LogP6.09
Rot. Bonds15

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

3-hexadecyl-4-methyl-1H-imidazol-3-ium (PubChem CID 14209306) has the molecular formula C20H39N2+ and a molecular weight of 307.55 g/mol. Its IUPAC name is 3-hexadecyl-4-methyl-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-hexadecyl-4-methyl-1H-imidazol-3-ium
PubChem CID14209306
Molecular FormulaC20H39N2+
Molecular Weight307.55 g/mol
Exact Mass307.31
IUPAC Name3-hexadecyl-4-methyl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCC[n+]1c[nH]cc1C
InChIInChI=1S/C20H38N2/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/p+1
InChIKeyNWQIYTMBOQMCAD-UHFFFAOYSA-O
XLogP6.09
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.55
LogP ≤ 56.09
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'}

Analyze 3-hexadecyl-4-methyl-1H-imidazol-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Methylimidazole
CID 13195
1H-Imidazole-4-pentanamine
CID 9793868
Vuf 5207
CID 11672774
6-(1H-imidazol-5-yl)hexan-1-amine
CID 10261471
10-(1H-imidazol-5-yl)decan-1-amine
CID 10263017
8-(1H-imidazol-5-yl)octan-1-amine
CID 10420190
4-Undec-3-ynyl-1H-imidazole
CID 10220060
4-(1H-imidazol-5-yl)-N-propylbutan-1-amine
CID 11600779
4-(1H-imidazol-5-yl)-N-propan-2-ylbutan-1-amine
CID 11600780
N-butyl-4-(1H-imidazol-5-yl)butan-1-amine
CID 11622495
5-(5-pyrrolidin-1-ylpentyl)-1H-imidazole
CID 11637064
N-Ethyl-4-(1H-imidazol-4-yl)butan-1-amine
CID 11694543

Frequently Asked Questions

What is the IUPAC name of 3-hexadecyl-4-methyl-1H-imidazol-3-ium?
The IUPAC name of 3-hexadecyl-4-methyl-1H-imidazol-3-ium (CID 14209306) is 3-hexadecyl-4-methyl-1H-imidazol-3-ium.
What is the SMILES notation for 3-hexadecyl-4-methyl-1H-imidazol-3-ium?
The canonical SMILES for 3-hexadecyl-4-methyl-1H-imidazol-3-ium is CCCCCCCCCCCCCCCC[n+]1c[nH]cc1C.
What is the InChIKey of 3-hexadecyl-4-methyl-1H-imidazol-3-ium?
The InChIKey is NWQIYTMBOQMCAD-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H38N2/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/p+1.
What are the key properties of 3-hexadecyl-4-methyl-1H-imidazol-3-ium?
3-hexadecyl-4-methyl-1H-imidazol-3-ium has a molecular weight of 307.55 g/mol, XLogP of 6.09, 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 is sourced from PubChem (CID 14209306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).