1-ethyl-2,3-dimethylimidazolidin-1-ium benzoate

C14H22N2O2 — CID 67583926

IUPAC1-ethyl-2,3-dimethylimidazolidin-1-ium benzoate
SMILESCC[NH+]1CCN(C)C1C.O=C([O-])c1ccccc1
InChIInChI=1S/C7H16N2.C7H6O2/c1-4-9-6-5-8(3)7(9)2;8-7(9)6-4-2-1-3-5-6/h7H,4-6H2,1-3H3;1-5H,(H,8,9)
InChIKeyFHXBTJRNSSGLLR-UHFFFAOYSA-N
MW250.34 g/mol
LogP-0.77
Rot. Bonds2

About 1-ethyl-2,3-dimethylimidazolidin-1-ium benzoate

1-ethyl-2,3-dimethylimidazolidin-1-ium benzoate (PubChem CID 67583926) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 1-ethyl-2,3-dimethylimidazolidin-1-ium benzoate.

Molecular Properties

Compound Name1-ethyl-2,3-dimethylimidazolidin-1-ium benzoate
PubChem CID67583926
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name1-ethyl-2,3-dimethylimidazolidin-1-ium benzoate
SMILESCC[NH+]1CCN(C)C1C.O=C([O-])c1ccccc1
InChIInChI=1S/C7H16N2.C7H6O2/c1-4-9-6-5-8(3)7(9)2;8-7(9)6-4-2-1-3-5-6/h7H,4-6H2,1-3H3;1-5H,(H,8,9)
InChIKeyFHXBTJRNSSGLLR-UHFFFAOYSA-N
XLogP-0.77
TPSA47.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Tetraethylammonium benzoate
CID 85637
1,3-Propanediamine, N1,N1-dimethyl-, benzoate (1:1)
CID 162786641
Trimethylammonium benzoate
CID 21902850
Diethylammoniumbenzoat
CID 21902959
Benzoic acid--N,N-diethylethanamine (1/1)
CID 21903624
Triethylmethylammonium benzoate
CID 66629606
n-Butyl ammonium benzoate
CID 66896600
Piperazinium benzoate
CID 69594119
Triethylammonium terephthalate
CID 70273436
Pyrrolidinium benzoate
CID 70505146
Diethylenetriamine dihdrophthalate
CID 74765934
4-Methylbenzoate;triethylazanium
CID 134872103

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,3-dimethylimidazolidin-1-ium benzoate?
The IUPAC name of 1-ethyl-2,3-dimethylimidazolidin-1-ium benzoate (CID 67583926) is 1-ethyl-2,3-dimethylimidazolidin-1-ium benzoate.
What is the SMILES notation for 1-ethyl-2,3-dimethylimidazolidin-1-ium benzoate?
The canonical SMILES for 1-ethyl-2,3-dimethylimidazolidin-1-ium benzoate is CC[NH+]1CCN(C)C1C.O=C([O-])c1ccccc1.
What is the InChIKey of 1-ethyl-2,3-dimethylimidazolidin-1-ium benzoate?
The InChIKey is FHXBTJRNSSGLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2.C7H6O2/c1-4-9-6-5-8(3)7(9)2;8-7(9)6-4-2-1-3-5-6/h7H,4-6H2,1-3H3;1-5H,(H,8,9).
What are the key properties of 1-ethyl-2,3-dimethylimidazolidin-1-ium benzoate?
1-ethyl-2,3-dimethylimidazolidin-1-ium benzoate has a molecular weight of 250.34 g/mol, XLogP of -0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,3-dimethylimidazolidin-1-ium benzoate is sourced from PubChem (CID 67583926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).