4-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]butan-1-ol

C9H17N2O2+ — CID 87579955

IUPAC4-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]butan-1-ol
SMILESOCCCC[n+]1ccn(CCO)c1
InChIInChI=1S/C9H17N2O2/c12-7-2-1-3-10-4-5-11(9-10)6-8-13/h4-5,9,12-13H,1-3,6-8H2/q+1
InChIKeyCROSHWMSKMXXDW-UHFFFAOYSA-N
MW185.25 g/mol
LogP-0.46
Rot. Bonds6

About 4-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]butan-1-ol

4-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]butan-1-ol (PubChem CID 87579955) has the molecular formula C9H17N2O2+ and a molecular weight of 185.25 g/mol. Its IUPAC name is 4-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]butan-1-ol.

Molecular Properties

Compound Name4-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]butan-1-ol
PubChem CID87579955
Molecular FormulaC9H17N2O2+
Molecular Weight185.25 g/mol
Exact Mass185.13
IUPAC Name4-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]butan-1-ol
SMILESOCCCC[n+]1ccn(CCO)c1
InChIInChI=1S/C9H17N2O2/c12-7-2-1-3-10-4-5-11(9-10)6-8-13/h4-5,9,12-13H,1-3,6-8H2/q+1
InChIKeyCROSHWMSKMXXDW-UHFFFAOYSA-N
XLogP-0.46
TPSA49.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]butan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

alpha-methyl-1H-imidazole-1-ethanol
CID 109233
4-(1H-imidazol-1-yl)butan-1-ol
CID 12803319
2-Methyl-1H-imidazole-1-ethanol
CID 74169
N-(2-Hydroxyethyl)imidazole
CID 74168
(1-methyl-1H-imidazol-2-yl)methanol
CID 573612
(1-ethyl-1H-imidazol-2-yl)methanol
CID 581042
1-(2-Hydroxyethyl)-3-methylimidazolium chloride
CID 11499271
2-(1-Methyl-1H-imidazol-2-yl)ethanol
CID 565964
3-Imidazol-1-yl-nonan-2-ol
CID 44304750
2-(3-Decyl-2-methylimidazol-3-ium-1-yl)ethanol bromide
CID 168278777
3-(1H-imidazol-1-yl)propan-1-ol
CID 4712271
1-(2-methyl-1H-imidazol-1-yl)propan-2-ol
CID 11542800

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]butan-1-ol?
The IUPAC name of 4-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]butan-1-ol (CID 87579955) is 4-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]butan-1-ol.
What is the SMILES notation for 4-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]butan-1-ol?
The canonical SMILES for 4-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]butan-1-ol is OCCCC[n+]1ccn(CCO)c1.
What is the InChIKey of 4-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]butan-1-ol?
The InChIKey is CROSHWMSKMXXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2O2/c12-7-2-1-3-10-4-5-11(9-10)6-8-13/h4-5,9,12-13H,1-3,6-8H2/q+1.
What are the key properties of 4-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]butan-1-ol?
4-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]butan-1-ol has a molecular weight of 185.25 g/mol, XLogP of -0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]butan-1-ol is sourced from PubChem (CID 87579955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).