1-(2-chloroethyl)-3-ethylimidazol-1-ium chloride

C7H12Cl2N2 — CID 141218424

IUPAC1-(2-chloroethyl)-3-ethylimidazol-1-ium chloride
SMILESCCn1cc[n+](CCCl)c1.[Cl-]
InChIInChI=1S/C7H12ClN2.ClH/c1-2-9-5-6-10(7-9)4-3-8;/h5-7H,2-4H2,1H3;1H/q+1;/p-1
InChIKeyHIFHYCQCAWVDOX-UHFFFAOYSA-M
MW195.09 g/mol
LogP-1.96
Rot. Bonds3

About 1-(2-chloroethyl)-3-ethylimidazol-1-ium chloride

1-(2-chloroethyl)-3-ethylimidazol-1-ium chloride (PubChem CID 141218424) has the molecular formula C7H12Cl2N2 and a molecular weight of 195.09 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-ethylimidazol-1-ium chloride.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-ethylimidazol-1-ium chloride
PubChem CID141218424
Molecular FormulaC7H12Cl2N2
Molecular Weight195.09 g/mol
Exact Mass194.04
IUPAC Name1-(2-chloroethyl)-3-ethylimidazol-1-ium chloride
SMILESCCn1cc[n+](CCCl)c1.[Cl-]
InChIInChI=1S/C7H12ClN2.ClH/c1-2-9-5-6-10(7-9)4-3-8;/h5-7H,2-4H2,1H3;1H/q+1;/p-1
InChIKeyHIFHYCQCAWVDOX-UHFFFAOYSA-M
XLogP-1.96
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.09
LogP ≤ 5-1.96
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-ethylimidazol-1-ium chloride?
The IUPAC name of 1-(2-chloroethyl)-3-ethylimidazol-1-ium chloride (CID 141218424) is 1-(2-chloroethyl)-3-ethylimidazol-1-ium chloride.
What is the SMILES notation for 1-(2-chloroethyl)-3-ethylimidazol-1-ium chloride?
The canonical SMILES for 1-(2-chloroethyl)-3-ethylimidazol-1-ium chloride is CCn1cc[n+](CCCl)c1.[Cl-].
What is the InChIKey of 1-(2-chloroethyl)-3-ethylimidazol-1-ium chloride?
The InChIKey is HIFHYCQCAWVDOX-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12ClN2.ClH/c1-2-9-5-6-10(7-9)4-3-8;/h5-7H,2-4H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(2-chloroethyl)-3-ethylimidazol-1-ium chloride?
1-(2-chloroethyl)-3-ethylimidazol-1-ium chloride has a molecular weight of 195.09 g/mol, XLogP of -1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-ethylimidazol-1-ium chloride is sourced from PubChem (CID 141218424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).