1-decyl-3-methylimidazol-3-ium acetate

C16H30N2O2 — CID 87273454

IUPAC1-decyl-3-methylimidazol-3-ium acetate
SMILESCC(=O)[O-].CCCCCCCCCCn1cc[n+](C)c1
InChIInChI=1S/C14H27N2.C2H4O2/c1-3-4-5-6-7-8-9-10-11-16-13-12-15(2)14-16;1-2(3)4/h12-14H,3-11H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyRQEQYQHXGRAFGN-UHFFFAOYSA-M
MW282.43 g/mol
LogP2.21
Rot. Bonds9

About 1-decyl-3-methylimidazol-3-ium acetate

1-decyl-3-methylimidazol-3-ium acetate (PubChem CID 87273454) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 1-decyl-3-methylimidazol-3-ium acetate.

Molecular Properties

Compound Name1-decyl-3-methylimidazol-3-ium acetate
PubChem CID87273454
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name1-decyl-3-methylimidazol-3-ium acetate
SMILESCC(=O)[O-].CCCCCCCCCCn1cc[n+](C)c1
InChIInChI=1S/C14H27N2.C2H4O2/c1-3-4-5-6-7-8-9-10-11-16-13-12-15(2)14-16;1-2(3)4/h12-14H,3-11H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyRQEQYQHXGRAFGN-UHFFFAOYSA-M
XLogP2.21
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.21
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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Frequently Asked Questions

What is the IUPAC name of 1-decyl-3-methylimidazol-3-ium acetate?
The IUPAC name of 1-decyl-3-methylimidazol-3-ium acetate (CID 87273454) is 1-decyl-3-methylimidazol-3-ium acetate.
What is the SMILES notation for 1-decyl-3-methylimidazol-3-ium acetate?
The canonical SMILES for 1-decyl-3-methylimidazol-3-ium acetate is CC(=O)[O-].CCCCCCCCCCn1cc[n+](C)c1.
What is the InChIKey of 1-decyl-3-methylimidazol-3-ium acetate?
The InChIKey is RQEQYQHXGRAFGN-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H27N2.C2H4O2/c1-3-4-5-6-7-8-9-10-11-16-13-12-15(2)14-16;1-2(3)4/h12-14H,3-11H2,1-2H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 1-decyl-3-methylimidazol-3-ium acetate?
1-decyl-3-methylimidazol-3-ium acetate has a molecular weight of 282.43 g/mol, XLogP of 2.21, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-3-methylimidazol-3-ium acetate is sourced from PubChem (CID 87273454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).