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

C8H15ClN2O2 — CID 86668263

IUPAC3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol chloride
SMILESCc1n(CC(O)CO)cc[n+]1C.[Cl-]
InChIInChI=1S/C8H15N2O2.ClH/c1-7-9(2)3-4-10(7)5-8(12)6-11;/h3-4,8,11-12H,5-6H2,1-2H3;1H/q+1;/p-1
InChIKeyVLUQHUOTUOUJRC-UHFFFAOYSA-M
MW206.67 g/mol
LogP-4.02
Rot. Bonds3

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

3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol chloride (PubChem CID 86668263) has the molecular formula C8H15ClN2O2 and a molecular weight of 206.67 g/mol. Its IUPAC name is 3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol chloride.

Molecular Properties

Compound Name3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol chloride
PubChem CID86668263
Molecular FormulaC8H15ClN2O2
Molecular Weight206.67 g/mol
Exact Mass206.08
IUPAC Name3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol chloride
SMILESCc1n(CC(O)CO)cc[n+]1C.[Cl-]
InChIInChI=1S/C8H15N2O2.ClH/c1-7-9(2)3-4-10(7)5-8(12)6-11;/h3-4,8,11-12H,5-6H2,1-2H3;1H/q+1;/p-1
InChIKeyVLUQHUOTUOUJRC-UHFFFAOYSA-M
XLogP-4.02
TPSA49.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.67
LogP ≤ 5-4.02
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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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol chloride?
The IUPAC name of 3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol chloride (CID 86668263) is 3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol chloride.
What is the SMILES notation for 3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol chloride?
The canonical SMILES for 3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol chloride is Cc1n(CC(O)CO)cc[n+]1C.[Cl-].
What is the InChIKey of 3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol chloride?
The InChIKey is VLUQHUOTUOUJRC-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N2O2.ClH/c1-7-9(2)3-4-10(7)5-8(12)6-11;/h3-4,8,11-12H,5-6H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol chloride?
3-(2,3-dimethylimidazol-3-ium-1-yl)propane-1,2-diol chloride has a molecular weight of 206.67 g/mol, XLogP of -4.02, 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 chloride is sourced from PubChem (CID 86668263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).