1-(4-chlorophenyl)-3-hexylimidazol-3-ium iodide

C15H20ClIN2 — CID 89401578

IUPAC1-(4-chlorophenyl)-3-hexylimidazol-3-ium iodide
SMILESCCCCCC[n+]1ccn(-c2ccc(Cl)cc2)c1.[I-]
InChIInChI=1S/C15H20ClN2.HI/c1-2-3-4-5-10-17-11-12-18(13-17)15-8-6-14(16)7-9-15;/h6-9,11-13H,2-5,10H2,1H3;1H/q+1;/p-1
InChIKeyMVKILKISGHACOM-UHFFFAOYSA-M
MW390.70 g/mol
LogP1.00
Rot. Bonds6

About 1-(4-chlorophenyl)-3-hexylimidazol-3-ium iodide

1-(4-chlorophenyl)-3-hexylimidazol-3-ium iodide (PubChem CID 89401578) has the molecular formula C15H20ClIN2 and a molecular weight of 390.70 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-hexylimidazol-3-ium iodide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-hexylimidazol-3-ium iodide
PubChem CID89401578
Molecular FormulaC15H20ClIN2
Molecular Weight390.70 g/mol
Exact Mass390.04
IUPAC Name1-(4-chlorophenyl)-3-hexylimidazol-3-ium iodide
SMILESCCCCCC[n+]1ccn(-c2ccc(Cl)cc2)c1.[I-]
InChIInChI=1S/C15H20ClN2.HI/c1-2-3-4-5-10-17-11-12-18(13-17)15-8-6-14(16)7-9-15;/h6-9,11-13H,2-5,10H2,1H3;1H/q+1;/p-1
InChIKeyMVKILKISGHACOM-UHFFFAOYSA-M
XLogP1.00
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.70
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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
bis(trifluoromethylsulfonyl)azanide;1-(4-chlorophenyl)-3-heptylimidazol-3-ium
CID 139253094
1-hexyl-3-(4-methylphenyl)imidazol-1-ium bromide
CID 87306883
1-(4-ethylphenyl)-3-tetradecylimidazol-3-ium bromide
CID 90374052
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-(4-chlorophenyl)-3-[[3-(4-chlorophenyl)imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide
CID 11670986
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-heptyl-3-phenylimidazol-1-ium
CID 50942295
1-hexyl-3-(2-methylphenyl)imidazol-1-ium bromide
CID 87306838

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-hexylimidazol-3-ium iodide?
The IUPAC name of 1-(4-chlorophenyl)-3-hexylimidazol-3-ium iodide (CID 89401578) is 1-(4-chlorophenyl)-3-hexylimidazol-3-ium iodide.
What is the SMILES notation for 1-(4-chlorophenyl)-3-hexylimidazol-3-ium iodide?
The canonical SMILES for 1-(4-chlorophenyl)-3-hexylimidazol-3-ium iodide is CCCCCC[n+]1ccn(-c2ccc(Cl)cc2)c1.[I-].
What is the InChIKey of 1-(4-chlorophenyl)-3-hexylimidazol-3-ium iodide?
The InChIKey is MVKILKISGHACOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20ClN2.HI/c1-2-3-4-5-10-17-11-12-18(13-17)15-8-6-14(16)7-9-15;/h6-9,11-13H,2-5,10H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(4-chlorophenyl)-3-hexylimidazol-3-ium iodide?
1-(4-chlorophenyl)-3-hexylimidazol-3-ium iodide has a molecular weight of 390.70 g/mol, XLogP of 1.00, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-hexylimidazol-3-ium iodide is sourced from PubChem (CID 89401578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).