1-(2,3-dimethylimidazol-3-ium-1-yl)ethanol chloride

C7H13ClN2O — CID 141392758

IUPAC1-(2,3-dimethylimidazol-3-ium-1-yl)ethanol chloride
SMILESCc1n(C(C)O)cc[n+]1C.[Cl-]
InChIInChI=1S/C7H13N2O.ClH/c1-6-8(3)4-5-9(6)7(2)10;/h4-5,7,10H,1-3H3;1H/q+1;/p-1
InChIKeyTXXKPRJKCJLXGV-UHFFFAOYSA-M
MW176.65 g/mol
LogP-2.86
Rot. Bonds1

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

1-(2,3-dimethylimidazol-3-ium-1-yl)ethanol chloride (PubChem CID 141392758) has the molecular formula C7H13ClN2O and a molecular weight of 176.65 g/mol. Its IUPAC name is 1-(2,3-dimethylimidazol-3-ium-1-yl)ethanol chloride.

Molecular Properties

Compound Name1-(2,3-dimethylimidazol-3-ium-1-yl)ethanol chloride
PubChem CID141392758
Molecular FormulaC7H13ClN2O
Molecular Weight176.65 g/mol
Exact Mass176.07
IUPAC Name1-(2,3-dimethylimidazol-3-ium-1-yl)ethanol chloride
SMILESCc1n(C(C)O)cc[n+]1C.[Cl-]
InChIInChI=1S/C7H13N2O.ClH/c1-6-8(3)4-5-9(6)7(2)10;/h4-5,7,10H,1-3H3;1H/q+1;/p-1
InChIKeyTXXKPRJKCJLXGV-UHFFFAOYSA-M
XLogP-2.86
TPSA29.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.65
LogP ≤ 5-2.86
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 1-(2,3-dimethylimidazol-3-ium-1-yl)ethanol chloride?
The IUPAC name of 1-(2,3-dimethylimidazol-3-ium-1-yl)ethanol chloride (CID 141392758) is 1-(2,3-dimethylimidazol-3-ium-1-yl)ethanol chloride.
What is the SMILES notation for 1-(2,3-dimethylimidazol-3-ium-1-yl)ethanol chloride?
The canonical SMILES for 1-(2,3-dimethylimidazol-3-ium-1-yl)ethanol chloride is Cc1n(C(C)O)cc[n+]1C.[Cl-].
What is the InChIKey of 1-(2,3-dimethylimidazol-3-ium-1-yl)ethanol chloride?
The InChIKey is TXXKPRJKCJLXGV-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13N2O.ClH/c1-6-8(3)4-5-9(6)7(2)10;/h4-5,7,10H,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-(2,3-dimethylimidazol-3-ium-1-yl)ethanol chloride?
1-(2,3-dimethylimidazol-3-ium-1-yl)ethanol chloride has a molecular weight of 176.65 g/mol, XLogP of -2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylimidazol-3-ium-1-yl)ethanol chloride is sourced from PubChem (CID 141392758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).