1-(2-ethoxyphenyl)-3-propylimidazol-3-ium

C14H19N2O+ — CID 58249723

IUPAC1-(2-ethoxyphenyl)-3-propylimidazol-3-ium
SMILESCCC[n+]1ccn(-c2ccccc2OCC)c1
InChIInChI=1S/C14H19N2O/c1-3-9-15-10-11-16(12-15)13-7-5-6-8-14(13)17-4-2/h5-8,10-12H,3-4,9H2,1-2H3/q+1
InChIKeyPNAUBQFNJGECGK-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.57
Rot. Bonds5

About 1-(2-ethoxyphenyl)-3-propylimidazol-3-ium

1-(2-ethoxyphenyl)-3-propylimidazol-3-ium (PubChem CID 58249723) has the molecular formula C14H19N2O+ and a molecular weight of 231.32 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-3-propylimidazol-3-ium.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-3-propylimidazol-3-ium
PubChem CID58249723
Molecular FormulaC14H19N2O+
Molecular Weight231.32 g/mol
Exact Mass231.15
IUPAC Name1-(2-ethoxyphenyl)-3-propylimidazol-3-ium
SMILESCCC[n+]1ccn(-c2ccccc2OCC)c1
InChIInChI=1S/C14H19N2O/c1-3-9-15-10-11-16(12-15)13-7-5-6-8-14(13)17-4-2/h5-8,10-12H,3-4,9H2,1-2H3/q+1
InChIKeyPNAUBQFNJGECGK-UHFFFAOYSA-N
XLogP2.57
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-3-propylimidazol-3-ium?
The IUPAC name of 1-(2-ethoxyphenyl)-3-propylimidazol-3-ium (CID 58249723) is 1-(2-ethoxyphenyl)-3-propylimidazol-3-ium.
What is the SMILES notation for 1-(2-ethoxyphenyl)-3-propylimidazol-3-ium?
The canonical SMILES for 1-(2-ethoxyphenyl)-3-propylimidazol-3-ium is CCC[n+]1ccn(-c2ccccc2OCC)c1.
What is the InChIKey of 1-(2-ethoxyphenyl)-3-propylimidazol-3-ium?
The InChIKey is PNAUBQFNJGECGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N2O/c1-3-9-15-10-11-16(12-15)13-7-5-6-8-14(13)17-4-2/h5-8,10-12H,3-4,9H2,1-2H3/q+1.
What are the key properties of 1-(2-ethoxyphenyl)-3-propylimidazol-3-ium?
1-(2-ethoxyphenyl)-3-propylimidazol-3-ium has a molecular weight of 231.32 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-3-propylimidazol-3-ium is sourced from PubChem (CID 58249723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).