4-hexadecyl-1,2-dimethyl-1H-imidazol-1-ium bromide

C21H41BrN2 — CID 68807986

IUPAC4-hexadecyl-1,2-dimethyl-1H-imidazol-1-ium bromide
SMILESCCCCCCCCCCCCCCCCC1=C[NH+](C)C(C)=N1.[Br-]
InChIInChI=1S/C21H40N2.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-23(3)20(2)22-21;/h19H,4-18H2,1-3H3;1H
InChIKeyNGLNJJAURYXXBM-UHFFFAOYSA-N
MW401.48 g/mol
LogP2.65
Rot. Bonds15

About 4-hexadecyl-1,2-dimethyl-1H-imidazol-1-ium bromide

4-hexadecyl-1,2-dimethyl-1H-imidazol-1-ium bromide (PubChem CID 68807986) has the molecular formula C21H41BrN2 and a molecular weight of 401.48 g/mol. Its IUPAC name is 4-hexadecyl-1,2-dimethyl-1H-imidazol-1-ium bromide.

Molecular Properties

Compound Name4-hexadecyl-1,2-dimethyl-1H-imidazol-1-ium bromide
PubChem CID68807986
Molecular FormulaC21H41BrN2
Molecular Weight401.48 g/mol
Exact Mass400.25
IUPAC Name4-hexadecyl-1,2-dimethyl-1H-imidazol-1-ium bromide
SMILESCCCCCCCCCCCCCCCCC1=C[NH+](C)C(C)=N1.[Br-]
InChIInChI=1S/C21H40N2.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-23(3)20(2)22-21;/h19H,4-18H2,1-3H3;1H
InChIKeyNGLNJJAURYXXBM-UHFFFAOYSA-N
XLogP2.65
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-hexadecyl-1,2-dimethyl-1H-imidazol-1-ium bromide 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

1,2-dimethyl-4-(3-propyloctyl)-1H-imidazol-1-ium iodide
CID 67243333
4-hexyl-1-methyl-1H-imidazol-1-ium bromide
CID 118093699
1-butyl-4-dodecyl-1H-imidazol-1-ium bromide
CID 118093701
4-hexyl-1,2-dimethyl-1H-imidazol-1-ium
CID 148547557
4-butyl-1,2-dimethyl-1H-imidazol-1-ium
CID 154065056
2,4-dibutyl-1-methyl-1H-imidazol-1-ium
CID 158553687
4-hexyl-1,2-dimethyl-1H-imidazol-1-ium tetrafluoroborate
CID 158797534
iodanium 4-hexyl-1,2-dimethyl-1H-imidazol-1-ium
CID 160724520
N'-[(8E)-8-methyl-9-(methylamino)nona-1,8-dien-2-yl]ethanimidamide
CID 143882856

Frequently Asked Questions

What is the IUPAC name of 4-hexadecyl-1,2-dimethyl-1H-imidazol-1-ium bromide?
The IUPAC name of 4-hexadecyl-1,2-dimethyl-1H-imidazol-1-ium bromide (CID 68807986) is 4-hexadecyl-1,2-dimethyl-1H-imidazol-1-ium bromide.
What is the SMILES notation for 4-hexadecyl-1,2-dimethyl-1H-imidazol-1-ium bromide?
The canonical SMILES for 4-hexadecyl-1,2-dimethyl-1H-imidazol-1-ium bromide is CCCCCCCCCCCCCCCCC1=C[NH+](C)C(C)=N1.[Br-].
What is the InChIKey of 4-hexadecyl-1,2-dimethyl-1H-imidazol-1-ium bromide?
The InChIKey is NGLNJJAURYXXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-23(3)20(2)22-21;/h19H,4-18H2,1-3H3;1H.
What are the key properties of 4-hexadecyl-1,2-dimethyl-1H-imidazol-1-ium bromide?
4-hexadecyl-1,2-dimethyl-1H-imidazol-1-ium bromide has a molecular weight of 401.48 g/mol, XLogP of 2.65, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexadecyl-1,2-dimethyl-1H-imidazol-1-ium bromide is sourced from PubChem (CID 68807986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).