1-(3-decylimidazol-3-ium-1-yl)ethanol acetate

C17H32N2O3 — CID 165178007

IUPAC1-(3-decylimidazol-3-ium-1-yl)ethanol acetate
SMILESCC(=O)[O-].CCCCCCCCCC[n+]1ccn(C(C)O)c1
InChIInChI=1S/C15H29N2O.C2H4O2/c1-3-4-5-6-7-8-9-10-11-16-12-13-17(14-16)15(2)18;1-2(3)4/h12-15,18H,3-11H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyIYUXXZKOGFBSBN-UHFFFAOYSA-M
MW312.45 g/mol
LogP2.18
Rot. Bonds10

About 1-(3-decylimidazol-3-ium-1-yl)ethanol acetate

1-(3-decylimidazol-3-ium-1-yl)ethanol acetate (PubChem CID 165178007) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is 1-(3-decylimidazol-3-ium-1-yl)ethanol acetate.

Molecular Properties

Compound Name1-(3-decylimidazol-3-ium-1-yl)ethanol acetate
PubChem CID165178007
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC Name1-(3-decylimidazol-3-ium-1-yl)ethanol acetate
SMILESCC(=O)[O-].CCCCCCCCCC[n+]1ccn(C(C)O)c1
InChIInChI=1S/C15H29N2O.C2H4O2/c1-3-4-5-6-7-8-9-10-11-16-12-13-17(14-16)15(2)18;1-2(3)4/h12-15,18H,3-11H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyIYUXXZKOGFBSBN-UHFFFAOYSA-M
XLogP2.18
TPSA69.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-[8-[3-(1-hydroxyundecyl)imidazol-1-ium-1-yl]octyl]imidazol-3-ium-1-yl]undecan-1-ol
CID 87773361
1,3-dioctylimidazol-1-ium acetate
CID 142550854
1-decan-2-yl-3-octylimidazol-3-ium
CID 87816105
1-dodecyl-3-heptan-2-ylimidazol-1-ium
CID 91113375
1-hexan-2-yl-3-icosylimidazol-3-ium
CID 90844148
1-nonan-2-yl-3-tetradecylimidazol-3-ium
CID 87817060
1-butyl-3-tetradecan-2-ylimidazol-1-ium
CID 90707933
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106

Frequently Asked Questions

What is the IUPAC name of 1-(3-decylimidazol-3-ium-1-yl)ethanol acetate?
The IUPAC name of 1-(3-decylimidazol-3-ium-1-yl)ethanol acetate (CID 165178007) is 1-(3-decylimidazol-3-ium-1-yl)ethanol acetate.
What is the SMILES notation for 1-(3-decylimidazol-3-ium-1-yl)ethanol acetate?
The canonical SMILES for 1-(3-decylimidazol-3-ium-1-yl)ethanol acetate is CC(=O)[O-].CCCCCCCCCC[n+]1ccn(C(C)O)c1.
What is the InChIKey of 1-(3-decylimidazol-3-ium-1-yl)ethanol acetate?
The InChIKey is IYUXXZKOGFBSBN-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H29N2O.C2H4O2/c1-3-4-5-6-7-8-9-10-11-16-12-13-17(14-16)15(2)18;1-2(3)4/h12-15,18H,3-11H2,1-2H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 1-(3-decylimidazol-3-ium-1-yl)ethanol acetate?
1-(3-decylimidazol-3-ium-1-yl)ethanol acetate has a molecular weight of 312.45 g/mol, XLogP of 2.18, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-decylimidazol-3-ium-1-yl)ethanol acetate is sourced from PubChem (CID 165178007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).