1-hexyl-3-(4-methylphenyl)imidazol-1-ium bromide

C16H23BrN2 — CID 87306883

IUPAC1-hexyl-3-(4-methylphenyl)imidazol-1-ium bromide
SMILESCCCCCC[n+]1ccn(-c2ccc(C)cc2)c1.[Br-]
InChIInChI=1S/C16H23N2.BrH/c1-3-4-5-6-11-17-12-13-18(14-17)16-9-7-15(2)8-10-16;/h7-10,12-14H,3-6,11H2,1-2H3;1H/q+1;/p-1
InChIKeyXYLPZZZPIONKIQ-UHFFFAOYSA-M
MW323.28 g/mol
LogP0.66
Rot. Bonds6

About 1-hexyl-3-(4-methylphenyl)imidazol-1-ium bromide

1-hexyl-3-(4-methylphenyl)imidazol-1-ium bromide (PubChem CID 87306883) has the molecular formula C16H23BrN2 and a molecular weight of 323.28 g/mol. Its IUPAC name is 1-hexyl-3-(4-methylphenyl)imidazol-1-ium bromide.

Molecular Properties

Compound Name1-hexyl-3-(4-methylphenyl)imidazol-1-ium bromide
PubChem CID87306883
Molecular FormulaC16H23BrN2
Molecular Weight323.28 g/mol
Exact Mass322.10
IUPAC Name1-hexyl-3-(4-methylphenyl)imidazol-1-ium bromide
SMILESCCCCCC[n+]1ccn(-c2ccc(C)cc2)c1.[Br-]
InChIInChI=1S/C16H23N2.BrH/c1-3-4-5-6-11-17-12-13-18(14-17)16-9-7-15(2)8-10-16;/h7-10,12-14H,3-6,11H2,1-2H3;1H/q+1;/p-1
InChIKeyXYLPZZZPIONKIQ-UHFFFAOYSA-M
XLogP0.66
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1-heptyl-3-(4-methylphenyl)imidazol-1-ium
CID 139253073
1-(4-ethylphenyl)-3-tetradecylimidazol-3-ium bromide
CID 90374052
bis(trifluoromethylsulfonyl)azanide;1-hexyl-3-(4-methylphenyl)imidazol-1-ium
CID 139253090
1-(4-chlorophenyl)-3-hexylimidazol-3-ium iodide
CID 89401578
1-(4-nitrophenyl)-3-tetradecylimidazol-3-ium bromide
CID 86653188
1-dodecyl-3-(3-methylphenyl)imidazol-1-ium
CID 139178667
ethyl 4-(3-tetradecylimidazol-3-ium-1-yl)benzoate
CID 139253077
1-hexyl-3-(2-methylphenyl)imidazol-1-ium bromide
CID 87306838
1-octyl-3-[4-[8-[4-(3-octylimidazol-3-ium-1-yl)phenyl]anthracen-1-yl]phenyl]imidazol-1-ium
CID 102574086
bis(trifluoromethylsulfonyl)azanide;1-(4-chlorophenyl)-3-heptylimidazol-3-ium
CID 139253094
bis(trifluoromethylsulfonyl)azanide;1-heptyl-3-phenylimidazol-1-ium
CID 50942295
1-octyl-3-(2,4,6-trimethylphenyl)imidazol-1-ium hexafluorophosphate
CID 86653225

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-(4-methylphenyl)imidazol-1-ium bromide?
The IUPAC name of 1-hexyl-3-(4-methylphenyl)imidazol-1-ium bromide (CID 87306883) is 1-hexyl-3-(4-methylphenyl)imidazol-1-ium bromide.
What is the SMILES notation for 1-hexyl-3-(4-methylphenyl)imidazol-1-ium bromide?
The canonical SMILES for 1-hexyl-3-(4-methylphenyl)imidazol-1-ium bromide is CCCCCC[n+]1ccn(-c2ccc(C)cc2)c1.[Br-].
What is the InChIKey of 1-hexyl-3-(4-methylphenyl)imidazol-1-ium bromide?
The InChIKey is XYLPZZZPIONKIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H23N2.BrH/c1-3-4-5-6-11-17-12-13-18(14-17)16-9-7-15(2)8-10-16;/h7-10,12-14H,3-6,11H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-hexyl-3-(4-methylphenyl)imidazol-1-ium bromide?
1-hexyl-3-(4-methylphenyl)imidazol-1-ium bromide has a molecular weight of 323.28 g/mol, XLogP of 0.66, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-(4-methylphenyl)imidazol-1-ium bromide is sourced from PubChem (CID 87306883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).