3-butyl-2-(4-ethoxyphenyl)-1H-imidazol-3-ium

C15H21N2O+ — CID 68630279

IUPAC3-butyl-2-(4-ethoxyphenyl)-1H-imidazol-3-ium
SMILESCCCC[n+]1cc[nH]c1-c1ccc(OCC)cc1
InChIInChI=1S/C15H20N2O/c1-3-5-11-17-12-10-16-15(17)13-6-8-14(9-7-13)18-4-2/h6-10,12H,3-5,11H2,1-2H3/p+1
InChIKeyCUMKNLSOENLCBB-UHFFFAOYSA-O
MW245.35 g/mol
LogP3.17
Rot. Bonds6

About 3-butyl-2-(4-ethoxyphenyl)-1H-imidazol-3-ium

3-butyl-2-(4-ethoxyphenyl)-1H-imidazol-3-ium (PubChem CID 68630279) has the molecular formula C15H21N2O+ and a molecular weight of 245.35 g/mol. Its IUPAC name is 3-butyl-2-(4-ethoxyphenyl)-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-butyl-2-(4-ethoxyphenyl)-1H-imidazol-3-ium
PubChem CID68630279
Molecular FormulaC15H21N2O+
Molecular Weight245.35 g/mol
Exact Mass245.16
IUPAC Name3-butyl-2-(4-ethoxyphenyl)-1H-imidazol-3-ium
SMILESCCCC[n+]1cc[nH]c1-c1ccc(OCC)cc1
InChIInChI=1S/C15H20N2O/c1-3-5-11-17-12-10-16-15(17)13-6-8-14(9-7-13)18-4-2/h6-10,12H,3-5,11H2,1-2H3/p+1
InChIKeyCUMKNLSOENLCBB-UHFFFAOYSA-O
XLogP3.17
TPSA28.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis(3-butyl-1H-imidazol-3-ium-2-yl)pyridine
CID 68719517
4-(4-ethoxyphenyl)-1H-indole
CID 141124806
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-ethoxy-4-[4-(4-methylphenoxy)butoxy]benzene
CID 2283416
3-(4-butoxyphenyl)-1H-pyrrole
CID 11218177
1-butyl-2-chloro-4-(4-ethoxyphenyl)benzene
CID 5218055
tetrakis(4-ethoxyphenyl)boranuide
CID 11071374
ethane;1-ethoxy-4-fluorobenzene
CID 143106824
5-(4-ethoxyphenyl)-2-methyl-1H-imidazole
CID 116883826
2,5-bis(4-ethoxyphenyl)thiophene
CID 154402016
1-ethoxy-4-phenylbenzene;phenol
CID 174652155

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-(4-ethoxyphenyl)-1H-imidazol-3-ium?
The IUPAC name of 3-butyl-2-(4-ethoxyphenyl)-1H-imidazol-3-ium (CID 68630279) is 3-butyl-2-(4-ethoxyphenyl)-1H-imidazol-3-ium.
What is the SMILES notation for 3-butyl-2-(4-ethoxyphenyl)-1H-imidazol-3-ium?
The canonical SMILES for 3-butyl-2-(4-ethoxyphenyl)-1H-imidazol-3-ium is CCCC[n+]1cc[nH]c1-c1ccc(OCC)cc1.
What is the InChIKey of 3-butyl-2-(4-ethoxyphenyl)-1H-imidazol-3-ium?
The InChIKey is CUMKNLSOENLCBB-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20N2O/c1-3-5-11-17-12-10-16-15(17)13-6-8-14(9-7-13)18-4-2/h6-10,12H,3-5,11H2,1-2H3/p+1.
What are the key properties of 3-butyl-2-(4-ethoxyphenyl)-1H-imidazol-3-ium?
3-butyl-2-(4-ethoxyphenyl)-1H-imidazol-3-ium has a molecular weight of 245.35 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-(4-ethoxyphenyl)-1H-imidazol-3-ium is sourced from PubChem (CID 68630279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).