[1-ethyl-3-(hydroxymethyl)imidazol-3-ium-2-yl]methanol

C7H13N2O2+ — CID 174740118

IUPAC[1-ethyl-3-(hydroxymethyl)imidazol-3-ium-2-yl]methanol
SMILESCCn1cc[n+](CO)c1CO
InChIInChI=1S/C7H13N2O2/c1-2-8-3-4-9(6-11)7(8)5-10/h3-4,10-11H,2,5-6H2,1H3/q+1
InChIKeyWJLMJYPPNHMULZ-UHFFFAOYSA-N
MW157.19 g/mol
LogP-0.76
Rot. Bonds3

About [1-ethyl-3-(hydroxymethyl)imidazol-3-ium-2-yl]methanol

[1-ethyl-3-(hydroxymethyl)imidazol-3-ium-2-yl]methanol (PubChem CID 174740118) has the molecular formula C7H13N2O2+ and a molecular weight of 157.19 g/mol. Its IUPAC name is [1-ethyl-3-(hydroxymethyl)imidazol-3-ium-2-yl]methanol.

Molecular Properties

Compound Name[1-ethyl-3-(hydroxymethyl)imidazol-3-ium-2-yl]methanol
PubChem CID174740118
Molecular FormulaC7H13N2O2+
Molecular Weight157.19 g/mol
Exact Mass157.10
IUPAC Name[1-ethyl-3-(hydroxymethyl)imidazol-3-ium-2-yl]methanol
SMILESCCn1cc[n+](CO)c1CO
InChIInChI=1S/C7H13N2O2/c1-2-8-3-4-9(6-11)7(8)5-10/h3-4,10-11H,2,5-6H2,1H3/q+1
InChIKeyWJLMJYPPNHMULZ-UHFFFAOYSA-N
XLogP-0.76
TPSA49.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-diethyl-2-pentylimidazol-1-ium
CID 87808411
1,2-diethyl-3-pentadecylimidazol-3-ium
CID 87806974
1-butyl-3-ethyl-2-pentylimidazol-1-ium
CID 87805607
1-ethyl-2-heptyl-3-nonadecylimidazol-3-ium
CID 87809536
1-dodecyl-3-ethyl-2-pentadecylimidazol-1-ium
CID 87809046
1-ethyl-3-nonyl-2-pentylimidazol-3-ium
CID 87810183
1-ethyl-2-hexadecyl-3-tridecylimidazol-3-ium
CID 87807655
1-ethyl-2-hexyl-3-pentylimidazol-3-ium
CID 87811796
2-dodecyl-1-ethyl-3-octadecylimidazol-3-ium
CID 87810829
1-ethyl-3-hexyl-2-tridecylimidazol-3-ium
CID 87806381
1-ethyl-3-heptyl-2-nonadecylimidazol-3-ium
CID 87808523
1-ethyl-2-nonadecyl-3-nonylimidazol-3-ium
CID 87895676

Frequently Asked Questions

What is the IUPAC name of [1-ethyl-3-(hydroxymethyl)imidazol-3-ium-2-yl]methanol?
The IUPAC name of [1-ethyl-3-(hydroxymethyl)imidazol-3-ium-2-yl]methanol (CID 174740118) is [1-ethyl-3-(hydroxymethyl)imidazol-3-ium-2-yl]methanol.
What is the SMILES notation for [1-ethyl-3-(hydroxymethyl)imidazol-3-ium-2-yl]methanol?
The canonical SMILES for [1-ethyl-3-(hydroxymethyl)imidazol-3-ium-2-yl]methanol is CCn1cc[n+](CO)c1CO.
What is the InChIKey of [1-ethyl-3-(hydroxymethyl)imidazol-3-ium-2-yl]methanol?
The InChIKey is WJLMJYPPNHMULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N2O2/c1-2-8-3-4-9(6-11)7(8)5-10/h3-4,10-11H,2,5-6H2,1H3/q+1.
What are the key properties of [1-ethyl-3-(hydroxymethyl)imidazol-3-ium-2-yl]methanol?
[1-ethyl-3-(hydroxymethyl)imidazol-3-ium-2-yl]methanol has a molecular weight of 157.19 g/mol, XLogP of -0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-3-(hydroxymethyl)imidazol-3-ium-2-yl]methanol is sourced from PubChem (CID 174740118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).