1-ethyl-1-methyl-4,5-dihydroimidazol-1-ium

C6H13N2+ — CID 57008390

IUPAC1-ethyl-1-methyl-4,5-dihydroimidazol-1-ium
SMILESCC[N+]1(C)C=NCC1
InChIInChI=1S/C6H13N2/c1-3-8(2)5-4-7-6-8/h6H,3-5H2,1-2H3/q+1
InChIKeyYVATZAMHHDULII-UHFFFAOYSA-N
MW113.18 g/mol
LogP0.49
Rot. Bonds1

About 1-ethyl-1-methyl-4,5-dihydroimidazol-1-ium

1-ethyl-1-methyl-4,5-dihydroimidazol-1-ium (PubChem CID 57008390) has the molecular formula C6H13N2+ and a molecular weight of 113.18 g/mol. Its IUPAC name is 1-ethyl-1-methyl-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Name1-ethyl-1-methyl-4,5-dihydroimidazol-1-ium
PubChem CID57008390
Molecular FormulaC6H13N2+
Molecular Weight113.18 g/mol
Exact Mass113.11
IUPAC Name1-ethyl-1-methyl-4,5-dihydroimidazol-1-ium
SMILESCC[N+]1(C)C=NCC1
InChIInChI=1S/C6H13N2/c1-3-8(2)5-4-7-6-8/h6H,3-5H2,1-2H3/q+1
InChIKeyYVATZAMHHDULII-UHFFFAOYSA-N
XLogP0.49
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.18
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-methyl-4,5-dihydroimidazol-1-ium?
The IUPAC name of 1-ethyl-1-methyl-4,5-dihydroimidazol-1-ium (CID 57008390) is 1-ethyl-1-methyl-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for 1-ethyl-1-methyl-4,5-dihydroimidazol-1-ium?
The canonical SMILES for 1-ethyl-1-methyl-4,5-dihydroimidazol-1-ium is CC[N+]1(C)C=NCC1.
What is the InChIKey of 1-ethyl-1-methyl-4,5-dihydroimidazol-1-ium?
The InChIKey is YVATZAMHHDULII-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N2/c1-3-8(2)5-4-7-6-8/h6H,3-5H2,1-2H3/q+1.
What are the key properties of 1-ethyl-1-methyl-4,5-dihydroimidazol-1-ium?
1-ethyl-1-methyl-4,5-dihydroimidazol-1-ium has a molecular weight of 113.18 g/mol, XLogP of 0.49, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-methyl-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 57008390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).