1-ethyl-3-[2-[(3-ethylimidazol-1-ium-1-yl)methoxy]ethoxymethyl]imidazol-3-ium

C14H24N4O2+2 — CID 86577599

IUPAC1-ethyl-3-[2-[(3-ethylimidazol-1-ium-1-yl)methoxy]ethoxymethyl]imidazol-3-ium
SMILESCCn1cc[n+](COCCOC[n+]2ccn(CC)c2)c1
InChIInChI=1S/C14H24N4O2/c1-3-15-5-7-17(11-15)13-19-9-10-20-14-18-8-6-16(4-2)12-18/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3/q+2
InChIKeyLUCJFKXTAGNYBI-UHFFFAOYSA-N
MW280.37 g/mol
LogP0.55
Rot. Bonds9

About 1-ethyl-3-[2-[(3-ethylimidazol-1-ium-1-yl)methoxy]ethoxymethyl]imidazol-3-ium

1-ethyl-3-[2-[(3-ethylimidazol-1-ium-1-yl)methoxy]ethoxymethyl]imidazol-3-ium (PubChem CID 86577599) has the molecular formula C14H24N4O2+2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-ethyl-3-[2-[(3-ethylimidazol-1-ium-1-yl)methoxy]ethoxymethyl]imidazol-3-ium.

Molecular Properties

Compound Name1-ethyl-3-[2-[(3-ethylimidazol-1-ium-1-yl)methoxy]ethoxymethyl]imidazol-3-ium
PubChem CID86577599
Molecular FormulaC14H24N4O2+2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Name1-ethyl-3-[2-[(3-ethylimidazol-1-ium-1-yl)methoxy]ethoxymethyl]imidazol-3-ium
SMILESCCn1cc[n+](COCCOC[n+]2ccn(CC)c2)c1
InChIInChI=1S/C14H24N4O2/c1-3-15-5-7-17(11-15)13-19-9-10-20-14-18-8-6-16(4-2)12-18/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3/q+2
InChIKeyLUCJFKXTAGNYBI-UHFFFAOYSA-N
XLogP0.55
TPSA36.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 50.55
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[(3-ethylimidazol-1-ium-1-yl)methoxy]ethoxymethyl]imidazol-3-ium?
The IUPAC name of 1-ethyl-3-[2-[(3-ethylimidazol-1-ium-1-yl)methoxy]ethoxymethyl]imidazol-3-ium (CID 86577599) is 1-ethyl-3-[2-[(3-ethylimidazol-1-ium-1-yl)methoxy]ethoxymethyl]imidazol-3-ium.
What is the SMILES notation for 1-ethyl-3-[2-[(3-ethylimidazol-1-ium-1-yl)methoxy]ethoxymethyl]imidazol-3-ium?
The canonical SMILES for 1-ethyl-3-[2-[(3-ethylimidazol-1-ium-1-yl)methoxy]ethoxymethyl]imidazol-3-ium is CCn1cc[n+](COCCOC[n+]2ccn(CC)c2)c1.
What is the InChIKey of 1-ethyl-3-[2-[(3-ethylimidazol-1-ium-1-yl)methoxy]ethoxymethyl]imidazol-3-ium?
The InChIKey is LUCJFKXTAGNYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-3-15-5-7-17(11-15)13-19-9-10-20-14-18-8-6-16(4-2)12-18/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3/q+2.
What are the key properties of 1-ethyl-3-[2-[(3-ethylimidazol-1-ium-1-yl)methoxy]ethoxymethyl]imidazol-3-ium?
1-ethyl-3-[2-[(3-ethylimidazol-1-ium-1-yl)methoxy]ethoxymethyl]imidazol-3-ium has a molecular weight of 280.37 g/mol, XLogP of 0.55, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[(3-ethylimidazol-1-ium-1-yl)methoxy]ethoxymethyl]imidazol-3-ium is sourced from PubChem (CID 86577599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).