1-ethyl-2,3-dimethyl-4,5-dihydroimidazol-3-ium benzoate

C14H20N2O2 — CID 67583925

IUPAC1-ethyl-2,3-dimethyl-4,5-dihydroimidazol-3-ium benzoate
SMILESCCN1CC[N+](C)=C1C.O=C([O-])c1ccccc1
InChIInChI=1S/C7H15N2.C7H6O2/c1-4-9-6-5-8(3)7(9)2;8-7(9)6-4-2-1-3-5-6/h4-6H2,1-3H3;1-5H,(H,8,9)/q+1;/p-1
InChIKeyYHGYJVCKKPKQCQ-UHFFFAOYSA-M
MW248.33 g/mol
LogP0.43
Rot. Bonds2

About 1-ethyl-2,3-dimethyl-4,5-dihydroimidazol-3-ium benzoate

1-ethyl-2,3-dimethyl-4,5-dihydroimidazol-3-ium benzoate (PubChem CID 67583925) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-ethyl-2,3-dimethyl-4,5-dihydroimidazol-3-ium benzoate.

Molecular Properties

Compound Name1-ethyl-2,3-dimethyl-4,5-dihydroimidazol-3-ium benzoate
PubChem CID67583925
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name1-ethyl-2,3-dimethyl-4,5-dihydroimidazol-3-ium benzoate
SMILESCCN1CC[N+](C)=C1C.O=C([O-])c1ccccc1
InChIInChI=1S/C7H15N2.C7H6O2/c1-4-9-6-5-8(3)7(9)2;8-7(9)6-4-2-1-3-5-6/h4-6H2,1-3H3;1-5H,(H,8,9)/q+1;/p-1
InChIKeyYHGYJVCKKPKQCQ-UHFFFAOYSA-M
XLogP0.43
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,3-dimethyl-4,5-dihydroimidazol-3-ium benzoate?
The IUPAC name of 1-ethyl-2,3-dimethyl-4,5-dihydroimidazol-3-ium benzoate (CID 67583925) is 1-ethyl-2,3-dimethyl-4,5-dihydroimidazol-3-ium benzoate.
What is the SMILES notation for 1-ethyl-2,3-dimethyl-4,5-dihydroimidazol-3-ium benzoate?
The canonical SMILES for 1-ethyl-2,3-dimethyl-4,5-dihydroimidazol-3-ium benzoate is CCN1CC[N+](C)=C1C.O=C([O-])c1ccccc1.
What is the InChIKey of 1-ethyl-2,3-dimethyl-4,5-dihydroimidazol-3-ium benzoate?
The InChIKey is YHGYJVCKKPKQCQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H15N2.C7H6O2/c1-4-9-6-5-8(3)7(9)2;8-7(9)6-4-2-1-3-5-6/h4-6H2,1-3H3;1-5H,(H,8,9)/q+1;/p-1.
What are the key properties of 1-ethyl-2,3-dimethyl-4,5-dihydroimidazol-3-ium benzoate?
1-ethyl-2,3-dimethyl-4,5-dihydroimidazol-3-ium benzoate has a molecular weight of 248.33 g/mol, XLogP of 0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,3-dimethyl-4,5-dihydroimidazol-3-ium benzoate is sourced from PubChem (CID 67583925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).