1-methyl-3-(1,2,2,2-tetrachloroethyl)imidazol-1-ium

C6H7Cl4N2+ — CID 161028117

IUPAC1-methyl-3-(1,2,2,2-tetrachloroethyl)imidazol-1-ium
SMILESC[n+]1ccn(C(Cl)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C6H7Cl4N2/c1-11-2-3-12(4-11)5(7)6(8,9)10/h2-5H,1H3/q+1
InChIKeyVWRFIRJNGAARGS-UHFFFAOYSA-N
MW248.95 g/mol
LogP2.42
Rot. Bonds1

About 1-methyl-3-(1,2,2,2-tetrachloroethyl)imidazol-1-ium

1-methyl-3-(1,2,2,2-tetrachloroethyl)imidazol-1-ium (PubChem CID 161028117) has the molecular formula C6H7Cl4N2+ and a molecular weight of 248.95 g/mol. Its IUPAC name is 1-methyl-3-(1,2,2,2-tetrachloroethyl)imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-(1,2,2,2-tetrachloroethyl)imidazol-1-ium
PubChem CID161028117
Molecular FormulaC6H7Cl4N2+
Molecular Weight248.95 g/mol
Exact Mass246.94
IUPAC Name1-methyl-3-(1,2,2,2-tetrachloroethyl)imidazol-1-ium
SMILESC[n+]1ccn(C(Cl)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C6H7Cl4N2/c1-11-2-3-12(4-11)5(7)6(8,9)10/h2-5H,1H3/q+1
InChIKeyVWRFIRJNGAARGS-UHFFFAOYSA-N
XLogP2.42
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.95
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1,2,2,3,3,3-hexafluoropropyl)-3-methylimidazol-3-ium
CID 89077328
1-(3-methylimidazol-3-ium-1-yl)ethanol hexafluorophosphate
CID 159548891
1-(2-fluoro-1-methoxyethyl)-3-methylimidazol-3-ium
CID 150459177
N,N-dimethyl-1-(3-methylimidazol-3-ium-1-yl)propan-1-amine bromide
CID 87121443
1-methyl-3-(3-methylimidazol-3-ium-1-yl)imidazol-1-ium
CID 102495920
tris(1-(3-methylimidazol-3-ium-1-yl)propan-1-amine);borate
CID 175597927
1-methyl-3-nonacosan-15-ylimidazol-1-ium
CID 146520983
boric acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine
CID 175597926
1-heptan-2-yl-3-methylimidazol-3-ium
CID 170714880
1-(3-methylimidazol-3-ium-1-yl)ethyl hydrogen carbonate
CID 139327133
2-[1-(3-methylimidazol-3-ium-1-yl)ethoxy]ethanol
CID 87744548
1-butan-2-yl-3-methylimidazol-3-ium;trifluoromethanesulfonate
CID 158849714

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(1,2,2,2-tetrachloroethyl)imidazol-1-ium?
The IUPAC name of 1-methyl-3-(1,2,2,2-tetrachloroethyl)imidazol-1-ium (CID 161028117) is 1-methyl-3-(1,2,2,2-tetrachloroethyl)imidazol-1-ium.
What is the SMILES notation for 1-methyl-3-(1,2,2,2-tetrachloroethyl)imidazol-1-ium?
The canonical SMILES for 1-methyl-3-(1,2,2,2-tetrachloroethyl)imidazol-1-ium is C[n+]1ccn(C(Cl)C(Cl)(Cl)Cl)c1.
What is the InChIKey of 1-methyl-3-(1,2,2,2-tetrachloroethyl)imidazol-1-ium?
The InChIKey is VWRFIRJNGAARGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Cl4N2/c1-11-2-3-12(4-11)5(7)6(8,9)10/h2-5H,1H3/q+1.
What are the key properties of 1-methyl-3-(1,2,2,2-tetrachloroethyl)imidazol-1-ium?
1-methyl-3-(1,2,2,2-tetrachloroethyl)imidazol-1-ium has a molecular weight of 248.95 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(1,2,2,2-tetrachloroethyl)imidazol-1-ium is sourced from PubChem (CID 161028117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).