1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)ethanol iodide

C7H12ClIN2O — CID 6602768

IUPAC1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)ethanol iodide
SMILESCC(O)c1n(C)c(Cl)c[n+]1C.[I-]
InChIInChI=1S/C7H12ClN2O.HI/c1-5(11)7-9(2)4-6(8)10(7)3;/h4-5,11H,1-3H3;1H/q+1;/p-1
InChIKeyGPCFGSBHPLITGI-UHFFFAOYSA-M
MW302.54 g/mol
LogP-2.44
Rot. Bonds1

About 1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)ethanol iodide

1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)ethanol iodide (PubChem CID 6602768) has the molecular formula C7H12ClIN2O and a molecular weight of 302.54 g/mol. Its IUPAC name is 1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)ethanol iodide.

Molecular Properties

Compound Name1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)ethanol iodide
PubChem CID6602768
Molecular FormulaC7H12ClIN2O
Molecular Weight302.54 g/mol
Exact Mass301.97
IUPAC Name1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)ethanol iodide
SMILESCC(O)c1n(C)c(Cl)c[n+]1C.[I-]
InChIInChI=1S/C7H12ClN2O.HI/c1-5(11)7-9(2)4-6(8)10(7)3;/h4-5,11H,1-3H3;1H/q+1;/p-1
InChIKeyGPCFGSBHPLITGI-UHFFFAOYSA-M
XLogP-2.44
TPSA29.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.54
LogP ≤ 5-2.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)ethanol iodide?
The IUPAC name of 1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)ethanol iodide (CID 6602768) is 1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)ethanol iodide.
What is the SMILES notation for 1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)ethanol iodide?
The canonical SMILES for 1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)ethanol iodide is CC(O)c1n(C)c(Cl)c[n+]1C.[I-].
What is the InChIKey of 1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)ethanol iodide?
The InChIKey is GPCFGSBHPLITGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12ClN2O.HI/c1-5(11)7-9(2)4-6(8)10(7)3;/h4-5,11H,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)ethanol iodide?
1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)ethanol iodide has a molecular weight of 302.54 g/mol, XLogP of -2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)ethanol iodide is sourced from PubChem (CID 6602768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).