3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol

C8H15N2O2+ — CID 86668264

IUPAC3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol
SMILESCc1n(CC(O)CO)cc[n+]1C
InChIInChI=1S/C8H15N2O2/c1-7-9(2)3-4-10(7)5-8(12)6-11/h3-4,8,11-12H,5-6H2,1-2H3/q+1
InChIKeyPSFKYIRZKPJSMX-UHFFFAOYSA-N
MW171.22 g/mol
LogP-1.03
Rot. Bonds3

About 3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol

3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol (PubChem CID 86668264) has the molecular formula C8H15N2O2+ and a molecular weight of 171.22 g/mol. Its IUPAC name is 3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol.

Molecular Properties

Compound Name3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol
PubChem CID86668264
Molecular FormulaC8H15N2O2+
Molecular Weight171.22 g/mol
Exact Mass171.11
IUPAC Name3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol
SMILESCc1n(CC(O)CO)cc[n+]1C
InChIInChI=1S/C8H15N2O2/c1-7-9(2)3-4-10(7)5-8(12)6-11/h3-4,8,11-12H,5-6H2,1-2H3/q+1
InChIKeyPSFKYIRZKPJSMX-UHFFFAOYSA-N
XLogP-1.03
TPSA49.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol?
The IUPAC name of 3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol (CID 86668264) is 3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol.
What is the SMILES notation for 3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol?
The canonical SMILES for 3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol is Cc1n(CC(O)CO)cc[n+]1C.
What is the InChIKey of 3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol?
The InChIKey is PSFKYIRZKPJSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N2O2/c1-7-9(2)3-4-10(7)5-8(12)6-11/h3-4,8,11-12H,5-6H2,1-2H3/q+1.
What are the key properties of 3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol?
3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol has a molecular weight of 171.22 g/mol, XLogP of -1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol is sourced from PubChem (CID 86668264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).