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

C6H13N2+ — CID 101098827

IUPAC3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium
SMILESCCN1C=C[NH+](C)C1
InChIInChI=1S/C6H12N2/c1-3-8-5-4-7(2)6-8/h4-5H,3,6H2,1-2H3/p+1
InChIKeyIBZJNLWLRUHZIX-UHFFFAOYSA-O
MW113.18 g/mol
LogP-0.73
Rot. Bonds1

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

3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium (PubChem CID 101098827) has the molecular formula C6H13N2+ and a molecular weight of 113.18 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium.

Molecular Properties

Compound Name3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium
PubChem CID101098827
Molecular FormulaC6H13N2+
Molecular Weight113.18 g/mol
Exact Mass113.11
IUPAC Name3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium
SMILESCCN1C=C[NH+](C)C1
InChIInChI=1S/C6H12N2/c1-3-8-5-4-7(2)6-8/h4-5H,3,6H2,1-2H3/p+1
InChIKeyIBZJNLWLRUHZIX-UHFFFAOYSA-O
XLogP-0.73
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.18
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium?
The IUPAC name of 3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium (CID 101098827) is 3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium.
What is the SMILES notation for 3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium?
The canonical SMILES for 3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium is CCN1C=C[NH+](C)C1.
What is the InChIKey of 3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium?
The InChIKey is IBZJNLWLRUHZIX-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H12N2/c1-3-8-5-4-7(2)6-8/h4-5H,3,6H2,1-2H3/p+1.
What are the key properties of 3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium?
3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium has a molecular weight of 113.18 g/mol, XLogP of -0.73, 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 is sourced from PubChem (CID 101098827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).