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

C13H19N2O+ — CID 138966904

IUPAC2-[3-[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
SMILESC[C@H](c1ccccc1)N1C=[N+](CCO)CC1
InChIInChI=1S/C13H19N2O/c1-12(13-5-3-2-4-6-13)15-8-7-14(11-15)9-10-16/h2-6,11-12,16H,7-10H2,1H3/q+1/t12-/m1/s1
InChIKeyLZBQTWWMLXECER-GFCCVEGCSA-N
MW219.31 g/mol
LogP1.10
Rot. Bonds4

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

2-[3-[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol (PubChem CID 138966904) has the molecular formula C13H19N2O+ and a molecular weight of 219.31 g/mol. Its IUPAC name is 2-[3-[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
PubChem CID138966904
Molecular FormulaC13H19N2O+
Molecular Weight219.31 g/mol
Exact Mass219.15
IUPAC Name2-[3-[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
SMILESC[C@H](c1ccccc1)N1C=[N+](CCO)CC1
InChIInChI=1S/C13H19N2O/c1-12(13-5-3-2-4-6-13)15-8-7-14(11-15)9-10-16/h2-6,11-12,16H,7-10H2,1H3/q+1/t12-/m1/s1
InChIKeyLZBQTWWMLXECER-GFCCVEGCSA-N
XLogP1.10
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.10
H-Bond Donors ≤ 51
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 2-[3-[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol?
The IUPAC name of 2-[3-[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol (CID 138966904) is 2-[3-[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol.
What is the SMILES notation for 2-[3-[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol?
The canonical SMILES for 2-[3-[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol is C[C@H](c1ccccc1)N1C=[N+](CCO)CC1.
What is the InChIKey of 2-[3-[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol?
The InChIKey is LZBQTWWMLXECER-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H19N2O/c1-12(13-5-3-2-4-6-13)15-8-7-14(11-15)9-10-16/h2-6,11-12,16H,7-10H2,1H3/q+1/t12-/m1/s1.
What are the key properties of 2-[3-[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol?
2-[3-[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol has a molecular weight of 219.31 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol is sourced from PubChem (CID 138966904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).