2-[3-(1-methoxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]ethanol

C8H17N2O2+ — CID 57173913

IUPAC2-[3-(1-methoxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]ethanol
SMILESCOC(C)N1C=[N+](CCO)CC1
InChIInChI=1S/C8H17N2O2/c1-8(12-2)10-4-3-9(7-10)5-6-11/h7-8,11H,3-6H2,1-2H3/q+1
InChIKeyASQHJNYOSHFOFR-UHFFFAOYSA-N
MW173.24 g/mol
LogP-0.67
Rot. Bonds4

About 2-[3-(1-methoxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]ethanol

2-[3-(1-methoxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]ethanol (PubChem CID 57173913) has the molecular formula C8H17N2O2+ and a molecular weight of 173.24 g/mol. Its IUPAC name is 2-[3-(1-methoxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-(1-methoxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]ethanol
PubChem CID57173913
Molecular FormulaC8H17N2O2+
Molecular Weight173.24 g/mol
Exact Mass173.13
IUPAC Name2-[3-(1-methoxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]ethanol
SMILESCOC(C)N1C=[N+](CCO)CC1
InChIInChI=1S/C8H17N2O2/c1-8(12-2)10-4-3-9(7-10)5-6-11/h7-8,11H,3-6H2,1-2H3/q+1
InChIKeyASQHJNYOSHFOFR-UHFFFAOYSA-N
XLogP-0.67
TPSA35.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[3-(1-methoxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]ethanol?
The IUPAC name of 2-[3-(1-methoxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]ethanol (CID 57173913) is 2-[3-(1-methoxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]ethanol.
What is the SMILES notation for 2-[3-(1-methoxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]ethanol?
The canonical SMILES for 2-[3-(1-methoxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]ethanol is COC(C)N1C=[N+](CCO)CC1.
What is the InChIKey of 2-[3-(1-methoxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]ethanol?
The InChIKey is ASQHJNYOSHFOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N2O2/c1-8(12-2)10-4-3-9(7-10)5-6-11/h7-8,11H,3-6H2,1-2H3/q+1.
What are the key properties of 2-[3-(1-methoxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]ethanol?
2-[3-(1-methoxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]ethanol has a molecular weight of 173.24 g/mol, XLogP of -0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-methoxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]ethanol is sourced from PubChem (CID 57173913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).