1-[(4-chlorophenyl)methyl]-3-octylimidazol-1-ium bromide

C18H26BrClN2 — CID 88794670

IUPAC1-[(4-chlorophenyl)methyl]-3-octylimidazol-1-ium bromide
SMILESCCCCCCCCn1cc[n+](Cc2ccc(Cl)cc2)c1.[Br-]
InChIInChI=1S/C18H26ClN2.BrH/c1-2-3-4-5-6-7-12-20-13-14-21(16-20)15-17-8-10-18(19)11-9-17;/h8-11,13-14,16H,2-7,12,15H2,1H3;1H/q+1;/p-1
InChIKeyUZVAKOMEQYXKJM-UHFFFAOYSA-M
MW385.78 g/mol
LogP1.84
Rot. Bonds9

About 1-[(4-chlorophenyl)methyl]-3-octylimidazol-1-ium bromide

1-[(4-chlorophenyl)methyl]-3-octylimidazol-1-ium bromide (PubChem CID 88794670) has the molecular formula C18H26BrClN2 and a molecular weight of 385.78 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-octylimidazol-1-ium bromide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-octylimidazol-1-ium bromide
PubChem CID88794670
Molecular FormulaC18H26BrClN2
Molecular Weight385.78 g/mol
Exact Mass384.10
IUPAC Name1-[(4-chlorophenyl)methyl]-3-octylimidazol-1-ium bromide
SMILESCCCCCCCCn1cc[n+](Cc2ccc(Cl)cc2)c1.[Br-]
InChIInChI=1S/C18H26ClN2.BrH/c1-2-3-4-5-6-7-12-20-13-14-21(16-20)15-17-8-10-18(19)11-9-17;/h8-11,13-14,16H,2-7,12,15H2,1H3;1H/q+1;/p-1
InChIKeyUZVAKOMEQYXKJM-UHFFFAOYSA-M
XLogP1.84
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.78
LogP ≤ 51.84
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-benzyl-3-heptylimidazol-1-ium
CID 87809088
1-benzyl-3-pentadecylimidazol-1-ium
CID 87812078
1-[(4-decoxyphenyl)methyl]-3-[6-[3-[(4-decoxyphenyl)methyl]imidazol-3-ium-1-yl]hexyl]imidazol-1-ium dibromide
CID 175686330
1,4-bis[[4-[(3-octylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane
CID 162703003
1-propyl-3-[[4-[(3-propylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium
CID 139081696
1,3-bis[(4-chlorophenyl)methyl]imidazol-1-ium chloride
CID 46185147
1-[(4-chlorophenyl)methyl]-3-(ethoxymethyl)imidazol-1-ium
CID 125115304
1-hexadecyl-3-tetradecylimidazol-1-ium bromide
CID 166517209
1,3-dihexylimidazol-1-ium bromide
CID 13045373
1,3-dioctylimidazol-1-ium bromide
CID 141246153
1,3-di(icosyl)imidazol-1-ium bromide
CID 162511816
4-(3-benzylimidazol-3-ium-1-yl)butan-1-amine bromide
CID 87121283

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-octylimidazol-1-ium bromide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-octylimidazol-1-ium bromide (CID 88794670) is 1-[(4-chlorophenyl)methyl]-3-octylimidazol-1-ium bromide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-octylimidazol-1-ium bromide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-octylimidazol-1-ium bromide is CCCCCCCCn1cc[n+](Cc2ccc(Cl)cc2)c1.[Br-].
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-octylimidazol-1-ium bromide?
The InChIKey is UZVAKOMEQYXKJM-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H26ClN2.BrH/c1-2-3-4-5-6-7-12-20-13-14-21(16-20)15-17-8-10-18(19)11-9-17;/h8-11,13-14,16H,2-7,12,15H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-octylimidazol-1-ium bromide?
1-[(4-chlorophenyl)methyl]-3-octylimidazol-1-ium bromide has a molecular weight of 385.78 g/mol, XLogP of 1.84, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-octylimidazol-1-ium bromide is sourced from PubChem (CID 88794670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).