1-butyl-3-[(5-fluoro-2-methoxyphenyl)methyl]-2-methylimidazol-3-ium

C16H22FN2O+ — CID 153473092

IUPAC1-butyl-3-[(5-fluoro-2-methoxyphenyl)methyl]-2-methylimidazol-3-ium
SMILESCCCCn1cc[n+](Cc2cc(F)ccc2OC)c1C
InChIInChI=1S/C16H22FN2O/c1-4-5-8-18-9-10-19(13(18)2)12-14-11-15(17)6-7-16(14)20-3/h6-7,9-11H,4-5,8,12H2,1-3H3/q+1
InChIKeyFENVDIQHFXDTDD-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.08
Rot. Bonds6

About 1-butyl-3-[(5-fluoro-2-methoxyphenyl)methyl]-2-methylimidazol-3-ium

1-butyl-3-[(5-fluoro-2-methoxyphenyl)methyl]-2-methylimidazol-3-ium (PubChem CID 153473092) has the molecular formula C16H22FN2O+ and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-butyl-3-[(5-fluoro-2-methoxyphenyl)methyl]-2-methylimidazol-3-ium.

Molecular Properties

Compound Name1-butyl-3-[(5-fluoro-2-methoxyphenyl)methyl]-2-methylimidazol-3-ium
PubChem CID153473092
Molecular FormulaC16H22FN2O+
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-butyl-3-[(5-fluoro-2-methoxyphenyl)methyl]-2-methylimidazol-3-ium
SMILESCCCCn1cc[n+](Cc2cc(F)ccc2OC)c1C
InChIInChI=1S/C16H22FN2O/c1-4-5-8-18-9-10-19(13(18)2)12-14-11-15(17)6-7-16(14)20-3/h6-7,9-11H,4-5,8,12H2,1-3H3/q+1
InChIKeyFENVDIQHFXDTDD-UHFFFAOYSA-N
XLogP3.08
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(5-fluoro-2-methoxyphenyl)methyl]-2-methylimidazol-3-ium?
The IUPAC name of 1-butyl-3-[(5-fluoro-2-methoxyphenyl)methyl]-2-methylimidazol-3-ium (CID 153473092) is 1-butyl-3-[(5-fluoro-2-methoxyphenyl)methyl]-2-methylimidazol-3-ium.
What is the SMILES notation for 1-butyl-3-[(5-fluoro-2-methoxyphenyl)methyl]-2-methylimidazol-3-ium?
The canonical SMILES for 1-butyl-3-[(5-fluoro-2-methoxyphenyl)methyl]-2-methylimidazol-3-ium is CCCCn1cc[n+](Cc2cc(F)ccc2OC)c1C.
What is the InChIKey of 1-butyl-3-[(5-fluoro-2-methoxyphenyl)methyl]-2-methylimidazol-3-ium?
The InChIKey is FENVDIQHFXDTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN2O/c1-4-5-8-18-9-10-19(13(18)2)12-14-11-15(17)6-7-16(14)20-3/h6-7,9-11H,4-5,8,12H2,1-3H3/q+1.
What are the key properties of 1-butyl-3-[(5-fluoro-2-methoxyphenyl)methyl]-2-methylimidazol-3-ium?
1-butyl-3-[(5-fluoro-2-methoxyphenyl)methyl]-2-methylimidazol-3-ium has a molecular weight of 277.36 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(5-fluoro-2-methoxyphenyl)methyl]-2-methylimidazol-3-ium is sourced from PubChem (CID 153473092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).