1-(4-ethylphenyl)-3-tetradecylimidazol-3-ium bromide

C25H41BrN2 — CID 90374052

IUPAC1-(4-ethylphenyl)-3-tetradecylimidazol-3-ium bromide
SMILESCCCCCCCCCCCCCC[n+]1ccn(-c2ccc(CC)cc2)c1.[Br-]
InChIInChI=1S/C25H41N2.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-20-26-21-22-27(23-26)25-18-16-24(4-2)17-19-25;/h16-19,21-23H,3-15,20H2,1-2H3;1H/q+1;/p-1
InChIKeyPWGUOGHAHJVDSB-UHFFFAOYSA-M
MW449.52 g/mol
LogP4.03
Rot. Bonds15

About 1-(4-ethylphenyl)-3-tetradecylimidazol-3-ium bromide

1-(4-ethylphenyl)-3-tetradecylimidazol-3-ium bromide (PubChem CID 90374052) has the molecular formula C25H41BrN2 and a molecular weight of 449.52 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-tetradecylimidazol-3-ium bromide.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-tetradecylimidazol-3-ium bromide
PubChem CID90374052
Molecular FormulaC25H41BrN2
Molecular Weight449.52 g/mol
Exact Mass448.25
IUPAC Name1-(4-ethylphenyl)-3-tetradecylimidazol-3-ium bromide
SMILESCCCCCCCCCCCCCC[n+]1ccn(-c2ccc(CC)cc2)c1.[Br-]
InChIInChI=1S/C25H41N2.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-20-26-21-22-27(23-26)25-18-16-24(4-2)17-19-25;/h16-19,21-23H,3-15,20H2,1-2H3;1H/q+1;/p-1
InChIKeyPWGUOGHAHJVDSB-UHFFFAOYSA-M
XLogP4.03
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 54.03
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-hexyl-3-(4-methylphenyl)imidazol-1-ium bromide
CID 87306883
1-heptyl-3-(4-methylphenyl)imidazol-1-ium
CID 139253073
1-(4-chlorophenyl)-3-hexylimidazol-3-ium iodide
CID 89401578
1-(4-nitrophenyl)-3-tetradecylimidazol-3-ium bromide
CID 86653188
ethyl 4-(3-tetradecylimidazol-3-ium-1-yl)benzoate
CID 139253077
1-dodecyl-3-(3-methylphenyl)imidazol-1-ium
CID 139178667
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-hexyl-3-(4-methylphenyl)imidazol-1-ium
CID 139253090
bis(trifluoromethylsulfonyl)azanide;1-(4-chlorophenyl)-3-heptylimidazol-3-ium
CID 139253094
bis(trifluoromethylsulfonyl)azanide;1-heptyl-3-phenylimidazol-1-ium
CID 50942295
2,5-bis(3-pentylimidazol-3-ium-1-yl)benzene-1,4-diol
CID 177432986

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-tetradecylimidazol-3-ium bromide?
The IUPAC name of 1-(4-ethylphenyl)-3-tetradecylimidazol-3-ium bromide (CID 90374052) is 1-(4-ethylphenyl)-3-tetradecylimidazol-3-ium bromide.
What is the SMILES notation for 1-(4-ethylphenyl)-3-tetradecylimidazol-3-ium bromide?
The canonical SMILES for 1-(4-ethylphenyl)-3-tetradecylimidazol-3-ium bromide is CCCCCCCCCCCCCC[n+]1ccn(-c2ccc(CC)cc2)c1.[Br-].
What is the InChIKey of 1-(4-ethylphenyl)-3-tetradecylimidazol-3-ium bromide?
The InChIKey is PWGUOGHAHJVDSB-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H41N2.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-20-26-21-22-27(23-26)25-18-16-24(4-2)17-19-25;/h16-19,21-23H,3-15,20H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(4-ethylphenyl)-3-tetradecylimidazol-3-ium bromide?
1-(4-ethylphenyl)-3-tetradecylimidazol-3-ium bromide has a molecular weight of 449.52 g/mol, XLogP of 4.03, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-tetradecylimidazol-3-ium bromide is sourced from PubChem (CID 90374052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).