1-butyl-2,3-dimethylimidazol-3-ium benzoate

C16H22N2O2 — CID 87436248

IUPAC1-butyl-2,3-dimethylimidazol-3-ium benzoate
SMILESCCCCn1cc[n+](C)c1C.O=C([O-])c1ccccc1
InChIInChI=1S/C9H17N2.C7H6O2/c1-4-5-6-11-8-7-10(3)9(11)2;8-7(9)6-4-2-1-3-5-6/h7-8H,4-6H2,1-3H3;1-5H,(H,8,9)/q+1;/p-1
InChIKeyBWIPSFVXKDVFKI-UHFFFAOYSA-M
MW274.36 g/mol
LogP1.47
Rot. Bonds4

About 1-butyl-2,3-dimethylimidazol-3-ium benzoate

1-butyl-2,3-dimethylimidazol-3-ium benzoate (PubChem CID 87436248) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-butyl-2,3-dimethylimidazol-3-ium benzoate.

Molecular Properties

Compound Name1-butyl-2,3-dimethylimidazol-3-ium benzoate
PubChem CID87436248
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-butyl-2,3-dimethylimidazol-3-ium benzoate
SMILESCCCCn1cc[n+](C)c1C.O=C([O-])c1ccccc1
InChIInChI=1S/C9H17N2.C7H6O2/c1-4-5-6-11-8-7-10(3)9(11)2;8-7(9)6-4-2-1-3-5-6/h7-8H,4-6H2,1-3H3;1-5H,(H,8,9)/q+1;/p-1
InChIKeyBWIPSFVXKDVFKI-UHFFFAOYSA-M
XLogP1.47
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(1-butyl-2,3-dimethylimidazol-3-ium) dichloride
CID 141338372
iodanium 1-butyl-2,3-dimethylimidazol-3-ium
CID 172822864
octakis(1-butyl-2,3-dimethylimidazol-3-ium);tetrakis(fluoro(dioxido)borane)
CID 173003963
1-dodecyl-2,3-dimethylimidazol-3-ium bromide
CID 87228975
tetrakis(fluoro(dioxido)borane);octakis(1-hexadecyl-2,3-dimethylimidazol-3-ium)
CID 173164834
tetrakis(fluoro(dioxido)borane);octakis(1-hexyl-2,3-dimethylimidazol-3-ium)
CID 173104205
1-butyl-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonic acid
CID 159228243
1-butyl-2,3-dimethylimidazol-3-ium;cyanic acid;isocyanate
CID 173015373
1-hexyl-2,3-dimethylimidazol-3-ium tritetrafluoroborate
CID 173080776
1-methyl-3-octadecylimidazol-1-ium-2-carboxylate
CID 152705349
1-decyl-2,3-dimethylimidazol-3-ium;tetrafluoroborate;hydrobromide
CID 173037633
1-butyl-2,3-dimethylimidazol-3-ium;1,3-dibutylimidazol-1-ium
CID 162092201

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,3-dimethylimidazol-3-ium benzoate?
The IUPAC name of 1-butyl-2,3-dimethylimidazol-3-ium benzoate (CID 87436248) is 1-butyl-2,3-dimethylimidazol-3-ium benzoate.
What is the SMILES notation for 1-butyl-2,3-dimethylimidazol-3-ium benzoate?
The canonical SMILES for 1-butyl-2,3-dimethylimidazol-3-ium benzoate is CCCCn1cc[n+](C)c1C.O=C([O-])c1ccccc1.
What is the InChIKey of 1-butyl-2,3-dimethylimidazol-3-ium benzoate?
The InChIKey is BWIPSFVXKDVFKI-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17N2.C7H6O2/c1-4-5-6-11-8-7-10(3)9(11)2;8-7(9)6-4-2-1-3-5-6/h7-8H,4-6H2,1-3H3;1-5H,(H,8,9)/q+1;/p-1.
What are the key properties of 1-butyl-2,3-dimethylimidazol-3-ium benzoate?
1-butyl-2,3-dimethylimidazol-3-ium benzoate has a molecular weight of 274.36 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,3-dimethylimidazol-3-ium benzoate is sourced from PubChem (CID 87436248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).