3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium iodide

C6H13IN2 — CID 164511749

IUPAC3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium iodide
SMILESCCN1C=C[NH+](C)C1.[I-]
InChIInChI=1S/C6H12N2.HI/c1-3-8-5-4-7(2)6-8;/h4-5H,3,6H2,1-2H3;1H
InChIKeyCOELWDHEVBNFLF-UHFFFAOYSA-N
MW240.09 g/mol
LogP-3.73
Rot. Bonds1

About 3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium iodide

3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium iodide (PubChem CID 164511749) has the molecular formula C6H13IN2 and a molecular weight of 240.09 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium iodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium iodide
PubChem CID164511749
Molecular FormulaC6H13IN2
Molecular Weight240.09 g/mol
Exact Mass240.01
IUPAC Name3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium iodide
SMILESCCN1C=C[NH+](C)C1.[I-]
InChIInChI=1S/C6H12N2.HI/c1-3-8-5-4-7(2)6-8;/h4-5H,3,6H2,1-2H3;1H
InChIKeyCOELWDHEVBNFLF-UHFFFAOYSA-N
XLogP-3.73
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.09
LogP ≤ 5-3.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium iodide?
The IUPAC name of 3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium iodide (CID 164511749) is 3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium iodide.
What is the SMILES notation for 3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium iodide?
The canonical SMILES for 3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium iodide is CCN1C=C[NH+](C)C1.[I-].
What is the InChIKey of 3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium iodide?
The InChIKey is COELWDHEVBNFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2.HI/c1-3-8-5-4-7(2)6-8;/h4-5H,3,6H2,1-2H3;1H.
What are the key properties of 3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium iodide?
3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium iodide has a molecular weight of 240.09 g/mol, XLogP of -3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium iodide is sourced from PubChem (CID 164511749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).