1-ethyl-2,3-dimethylimidazol-3-ium chloride

C7H13ClN2 — CID 2734165

IUPAC1-ethyl-2,3-dimethylimidazol-3-ium chloride
SMILESCCn1cc[n+](C)c1C.[Cl-]
InChIInChI=1S/C7H13N2.ClH/c1-4-9-6-5-8(3)7(9)2;/h5-6H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyNUJYCYLTUXYHQU-UHFFFAOYSA-M
MW160.65 g/mol
LogP-2.36
Rot. Bonds1

About 1-ethyl-2,3-dimethylimidazol-3-ium chloride

1-ethyl-2,3-dimethylimidazol-3-ium chloride (PubChem CID 2734165) has the molecular formula C7H13ClN2 and a molecular weight of 160.65 g/mol. Its IUPAC name is 1-ethyl-2,3-dimethylimidazol-3-ium chloride.

Molecular Properties

Compound Name1-ethyl-2,3-dimethylimidazol-3-ium chloride
PubChem CID2734165
Molecular FormulaC7H13ClN2
Molecular Weight160.65 g/mol
Exact Mass160.08
IUPAC Name1-ethyl-2,3-dimethylimidazol-3-ium chloride
SMILESCCn1cc[n+](C)c1C.[Cl-]
InChIInChI=1S/C7H13N2.ClH/c1-4-9-6-5-8(3)7(9)2;/h5-6H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyNUJYCYLTUXYHQU-UHFFFAOYSA-M
XLogP-2.36
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.65
LogP ≤ 5-2.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Methylimidazole
CID 1390
(Trimethylsilyl)imidazole
CID 28925
Butylimidazole
CID 61347
1,2-Dimethylimidazole
CID 15617
1-Vinylimidazole
CID 66171
1-Pentyl-1H-imidazole
CID 529334
1H-Imidazole-1-propanamine
CID 78736
1-Butyl-3-methylimidazolium chloride
CID 2734161
1-Ethyl-3-methylimidazolium chloride
CID 2734160
n-Propylimidazole
CID 118785
1-Hexyl-3-methylimidazolium chloride
CID 2734163
1-Butyl-2,3-dimethylimidazolium chloride
CID 2734167

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,3-dimethylimidazol-3-ium chloride?
The IUPAC name of 1-ethyl-2,3-dimethylimidazol-3-ium chloride (CID 2734165) is 1-ethyl-2,3-dimethylimidazol-3-ium chloride.
What is the SMILES notation for 1-ethyl-2,3-dimethylimidazol-3-ium chloride?
The canonical SMILES for 1-ethyl-2,3-dimethylimidazol-3-ium chloride is CCn1cc[n+](C)c1C.[Cl-].
What is the InChIKey of 1-ethyl-2,3-dimethylimidazol-3-ium chloride?
The InChIKey is NUJYCYLTUXYHQU-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13N2.ClH/c1-4-9-6-5-8(3)7(9)2;/h5-6H,4H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-ethyl-2,3-dimethylimidazol-3-ium chloride?
1-ethyl-2,3-dimethylimidazol-3-ium chloride has a molecular weight of 160.65 g/mol, XLogP of -2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,3-dimethylimidazol-3-ium chloride is sourced from PubChem (CID 2734165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).