1-methyl-3-octylimidazol-1-ium;naphthalene;acetate

C24H34N2O2 — CID 161296622

IUPAC1-methyl-3-octylimidazol-1-ium;naphthalene;acetate
SMILESCC(=O)[O-].CCCCCCCCn1cc[n+](C)c1.c1ccc2ccccc2c1
InChIInChI=1S/C12H23N2.C10H8.C2H4O2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;1-2-6-10-8-4-3-7-9(10)5-1;1-2(3)4/h10-12H,3-9H2,1-2H3;1-8H;1H3,(H,3,4)/q+1;;/p-1
InChIKeyCAISCEVWORUNKI-UHFFFAOYSA-M
MW382.55 g/mol
LogP4.27
Rot. Bonds7

About 1-methyl-3-octylimidazol-1-ium;naphthalene;acetate

1-methyl-3-octylimidazol-1-ium;naphthalene;acetate (PubChem CID 161296622) has the molecular formula C24H34N2O2 and a molecular weight of 382.55 g/mol. Its IUPAC name is 1-methyl-3-octylimidazol-1-ium;naphthalene;acetate.

Molecular Properties

Compound Name1-methyl-3-octylimidazol-1-ium;naphthalene;acetate
PubChem CID161296622
Molecular FormulaC24H34N2O2
Molecular Weight382.55 g/mol
Exact Mass382.26
IUPAC Name1-methyl-3-octylimidazol-1-ium;naphthalene;acetate
SMILESCC(=O)[O-].CCCCCCCCn1cc[n+](C)c1.c1ccc2ccccc2c1
InChIInChI=1S/C12H23N2.C10H8.C2H4O2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;1-2-6-10-8-4-3-7-9(10)5-1;1-2(3)4/h10-12H,3-9H2,1-2H3;1-8H;1H3,(H,3,4)/q+1;;/p-1
InChIKeyCAISCEVWORUNKI-UHFFFAOYSA-M
XLogP4.27
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-hexyl-3-methylimidazol-3-ium;hydrogen carbonate
CID 71551842
1-butyl-3-methylimidazol-3-ium;2-naphthalen-1-ylacetate
CID 86644516
1-decyl-3-methylimidazol-3-ium;tetradecanoate
CID 175540222
1-dodecyl-3-methylimidazol-3-ium;hydrogen sulfite
CID 142702549
1-butyl-3-methylimidazol-3-ium;palladium(2+);diacetate;hexafluorophosphate
CID 51051367
2-carboxyphenolate;1-dodecyl-3-methylimidazol-3-ium
CID 163323136
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
1-decyl-3-methylimidazol-3-ium hydroxide
CID 162364634
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-methyl-3-nonylimidazol-1-ium;2,3,4,5,6-pentafluorobenzoate
CID 141403603

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-octylimidazol-1-ium;naphthalene;acetate?
The IUPAC name of 1-methyl-3-octylimidazol-1-ium;naphthalene;acetate (CID 161296622) is 1-methyl-3-octylimidazol-1-ium;naphthalene;acetate.
What is the SMILES notation for 1-methyl-3-octylimidazol-1-ium;naphthalene;acetate?
The canonical SMILES for 1-methyl-3-octylimidazol-1-ium;naphthalene;acetate is CC(=O)[O-].CCCCCCCCn1cc[n+](C)c1.c1ccc2ccccc2c1.
What is the InChIKey of 1-methyl-3-octylimidazol-1-ium;naphthalene;acetate?
The InChIKey is CAISCEVWORUNKI-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H23N2.C10H8.C2H4O2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;1-2-6-10-8-4-3-7-9(10)5-1;1-2(3)4/h10-12H,3-9H2,1-2H3;1-8H;1H3,(H,3,4)/q+1;;/p-1.
What are the key properties of 1-methyl-3-octylimidazol-1-ium;naphthalene;acetate?
1-methyl-3-octylimidazol-1-ium;naphthalene;acetate has a molecular weight of 382.55 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-octylimidazol-1-ium;naphthalene;acetate is sourced from PubChem (CID 161296622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).