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

C23H36BrN3O2 — CID 86653188

IUPAC1-(4-nitrophenyl)-3-tetradecylimidazol-3-ium bromide
SMILESCCCCCCCCCCCCCC[n+]1ccn(-c2ccc([N+](=O)[O-])cc2)c1.[Br-]
InChIInChI=1S/C23H36N3O2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-24-19-20-25(21-24)22-14-16-23(17-15-22)26(27)28;/h14-17,19-21H,2-13,18H2,1H3;1H/q+1;/p-1
InChIKeyVYTRTLNSUFKFQH-UHFFFAOYSA-M
MW466.46 g/mol
LogP3.38
Rot. Bonds15

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

1-(4-nitrophenyl)-3-tetradecylimidazol-3-ium bromide (PubChem CID 86653188) has the molecular formula C23H36BrN3O2 and a molecular weight of 466.46 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-tetradecylimidazol-3-ium bromide.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-tetradecylimidazol-3-ium bromide
PubChem CID86653188
Molecular FormulaC23H36BrN3O2
Molecular Weight466.46 g/mol
Exact Mass465.20
IUPAC Name1-(4-nitrophenyl)-3-tetradecylimidazol-3-ium bromide
SMILESCCCCCCCCCCCCCC[n+]1ccn(-c2ccc([N+](=O)[O-])cc2)c1.[Br-]
InChIInChI=1S/C23H36N3O2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-24-19-20-25(21-24)22-14-16-23(17-15-22)26(27)28;/h14-17,19-21H,2-13,18H2,1H3;1H/q+1;/p-1
InChIKeyVYTRTLNSUFKFQH-UHFFFAOYSA-M
XLogP3.38
TPSA51.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(4-ethylphenyl)-3-tetradecylimidazol-3-ium bromide
CID 90374052
1-heptyl-3-(4-methylphenyl)imidazol-1-ium
CID 139253073
1-(4-chlorophenyl)-3-hexylimidazol-3-ium iodide
CID 89401578
3-[3-(4-nitrophenyl)imidazol-1-ium-1-yl]propanoic acid
CID 58249738
1-[(4-nitrophenyl)methyl]-3-[4-[4-[3-[(4-nitrophenyl)methyl]imidazol-3-ium-1-yl]phenyl]phenyl]imidazol-1-ium dibromide
CID 46184869
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-tetradecylimidazol-3-ium bromide?
The IUPAC name of 1-(4-nitrophenyl)-3-tetradecylimidazol-3-ium bromide (CID 86653188) is 1-(4-nitrophenyl)-3-tetradecylimidazol-3-ium bromide.
What is the SMILES notation for 1-(4-nitrophenyl)-3-tetradecylimidazol-3-ium bromide?
The canonical SMILES for 1-(4-nitrophenyl)-3-tetradecylimidazol-3-ium bromide is CCCCCCCCCCCCCC[n+]1ccn(-c2ccc([N+](=O)[O-])cc2)c1.[Br-].
What is the InChIKey of 1-(4-nitrophenyl)-3-tetradecylimidazol-3-ium bromide?
The InChIKey is VYTRTLNSUFKFQH-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H36N3O2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-24-19-20-25(21-24)22-14-16-23(17-15-22)26(27)28;/h14-17,19-21H,2-13,18H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(4-nitrophenyl)-3-tetradecylimidazol-3-ium bromide?
1-(4-nitrophenyl)-3-tetradecylimidazol-3-ium bromide has a molecular weight of 466.46 g/mol, XLogP of 3.38, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-tetradecylimidazol-3-ium bromide is sourced from PubChem (CID 86653188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).