1-hexyl-3-methylimidazolidin-1-ium acetate

C12H26N2O2 — CID 162325421

IUPAC1-hexyl-3-methylimidazolidin-1-ium acetate
SMILESCC(=O)[O-].CCCCCC[NH+]1CCN(C)C1
InChIInChI=1S/C10H22N2.C2H4O2/c1-3-4-5-6-7-12-9-8-11(2)10-12;1-2(3)4/h3-10H2,1-2H3;1H3,(H,3,4)
InChIKeyKSKGWWPXRNAVBD-UHFFFAOYSA-N
MW230.35 g/mol
LogP-0.89
Rot. Bonds5

About 1-hexyl-3-methylimidazolidin-1-ium acetate

1-hexyl-3-methylimidazolidin-1-ium acetate (PubChem CID 162325421) has the molecular formula C12H26N2O2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 1-hexyl-3-methylimidazolidin-1-ium acetate.

Molecular Properties

Compound Name1-hexyl-3-methylimidazolidin-1-ium acetate
PubChem CID162325421
Molecular FormulaC12H26N2O2
Molecular Weight230.35 g/mol
Exact Mass230.20
IUPAC Name1-hexyl-3-methylimidazolidin-1-ium acetate
SMILESCC(=O)[O-].CCCCCC[NH+]1CCN(C)C1
InChIInChI=1S/C10H22N2.C2H4O2/c1-3-4-5-6-7-12-9-8-11(2)10-12;1-2(3)4/h3-10H2,1-2H3;1H3,(H,3,4)
InChIKeyKSKGWWPXRNAVBD-UHFFFAOYSA-N
XLogP-0.89
TPSA47.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-decylpyrrolidin-1-ium acetate
CID 171569626
1-octyl-4-propylpiperidin-1-ium acetate
CID 171569689
1-heptyl-4-propylpiperidin-1-ium acetate
CID 171571623
1-butylpyrrolidin-1-ium acetate
CID 118062280
3-ethyl-1-undecylpyrrolidin-1-ium acetate
CID 171571276
3-butyl-1-undecylpyrrolidin-1-ium acetate
CID 171570222
1-dodecyl-3-ethylpyrrolidin-1-ium acetate
CID 171570297
1-octyl-3-propyl-1H-pyrrol-1-ium acetate
CID 171615725
5-(4-ethylpiperazin-1-ium-1-yl)pentanoate
CID 28972297
zinc;hexane;diacetate
CID 174575867
2-butyl-1-undecylpiperidin-1-ium acetate
CID 171569825
3-methyl-1-undecyl-1H-pyrrol-1-ium acetate
CID 171615989

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-methylimidazolidin-1-ium acetate?
The IUPAC name of 1-hexyl-3-methylimidazolidin-1-ium acetate (CID 162325421) is 1-hexyl-3-methylimidazolidin-1-ium acetate.
What is the SMILES notation for 1-hexyl-3-methylimidazolidin-1-ium acetate?
The canonical SMILES for 1-hexyl-3-methylimidazolidin-1-ium acetate is CC(=O)[O-].CCCCCC[NH+]1CCN(C)C1.
What is the InChIKey of 1-hexyl-3-methylimidazolidin-1-ium acetate?
The InChIKey is KSKGWWPXRNAVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2.C2H4O2/c1-3-4-5-6-7-12-9-8-11(2)10-12;1-2(3)4/h3-10H2,1-2H3;1H3,(H,3,4).
What are the key properties of 1-hexyl-3-methylimidazolidin-1-ium acetate?
1-hexyl-3-methylimidazolidin-1-ium acetate has a molecular weight of 230.35 g/mol, XLogP of -0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-methylimidazolidin-1-ium acetate is sourced from PubChem (CID 162325421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).