1-butyl-3-methylimidazol-3-ium;2-naphthalen-1-ylacetate

C20H24N2O2 — CID 86644516

IUPAC1-butyl-3-methylimidazol-3-ium;2-naphthalen-1-ylacetate
SMILESCCCCn1cc[n+](C)c1.O=C([O-])Cc1cccc2ccccc12
InChIInChI=1S/C12H10O2.C8H15N2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10;1-3-4-5-10-7-6-9(2)8-10/h1-7H,8H2,(H,13,14);6-8H,3-5H2,1-2H3/q;+1/p-1
InChIKeyPYOPPXFLPPTDKW-UHFFFAOYSA-M
MW324.42 g/mol
LogP2.24
Rot. Bonds5

About 1-butyl-3-methylimidazol-3-ium;2-naphthalen-1-ylacetate

1-butyl-3-methylimidazol-3-ium;2-naphthalen-1-ylacetate (PubChem CID 86644516) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium;2-naphthalen-1-ylacetate.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium;2-naphthalen-1-ylacetate
PubChem CID86644516
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name1-butyl-3-methylimidazol-3-ium;2-naphthalen-1-ylacetate
SMILESCCCCn1cc[n+](C)c1.O=C([O-])Cc1cccc2ccccc12
InChIInChI=1S/C12H10O2.C8H15N2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10;1-3-4-5-10-7-6-9(2)8-10/h1-7H,8H2,(H,13,14);6-8H,3-5H2,1-2H3/q;+1/p-1
InChIKeyPYOPPXFLPPTDKW-UHFFFAOYSA-M
XLogP2.24
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.24
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

1-methyl-3-octylimidazol-1-ium;naphthalene;acetate
CID 161296622
1-butyl-3-methylimidazol-3-ium;palladium(2+);diacetate;hexafluorophosphate
CID 51051367
1-hexyl-3-methylimidazol-3-ium;hydrogen carbonate
CID 71551842
dibutyltin(2+);bis(2-naphthalen-1-ylacetate)
CID 175280639
1-butyl-3-methylimidazol-3-ium;urea;chloride
CID 174948726
1-butyl-3-methylimidazol-3-ium;tetrahydrate
CID 175081123
1-butyl-3-methylimidazol-3-ium;dihydrogen phosphite
CID 87096076
1-butyl-3-methylimidazol-3-ium;dioxo-λ5-phosphane;molybdenum;bromide
CID 174105718
2-carboxyphenolate;1-dodecyl-3-methylimidazol-3-ium
CID 163323136
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236
1-butyl-3-methylimidazol-3-ium;3-(2-ethoxyethoxy)propanoate
CID 118645085
1-methyl-3-nonylimidazol-1-ium;2,3,4,5,6-pentafluorobenzoate
CID 141403603

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylimidazol-3-ium;2-naphthalen-1-ylacetate?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium;2-naphthalen-1-ylacetate (CID 86644516) is 1-butyl-3-methylimidazol-3-ium;2-naphthalen-1-ylacetate.
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium;2-naphthalen-1-ylacetate?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium;2-naphthalen-1-ylacetate is CCCCn1cc[n+](C)c1.O=C([O-])Cc1cccc2ccccc12.
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium;2-naphthalen-1-ylacetate?
The InChIKey is PYOPPXFLPPTDKW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10O2.C8H15N2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10;1-3-4-5-10-7-6-9(2)8-10/h1-7H,8H2,(H,13,14);6-8H,3-5H2,1-2H3/q;+1/p-1.
What are the key properties of 1-butyl-3-methylimidazol-3-ium;2-naphthalen-1-ylacetate?
1-butyl-3-methylimidazol-3-ium;2-naphthalen-1-ylacetate has a molecular weight of 324.42 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylimidazol-3-ium;2-naphthalen-1-ylacetate is sourced from PubChem (CID 86644516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).