2-carboxybenzoate;1-ethyl-2,3-dimethylimidazolidin-1-ium

C15H22N2O4 — CID 68583284

IUPAC2-carboxybenzoate;1-ethyl-2,3-dimethylimidazolidin-1-ium
SMILESCC[NH+]1CCN(C)C1C.O=C([O-])c1ccccc1C(=O)O
InChIInChI=1S/C8H6O4.C7H16N2/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-4-9-6-5-8(3)7(9)2/h1-4H,(H,9,10)(H,11,12);7H,4-6H2,1-3H3
InChIKeyVSKIZLPBNBFXMZ-UHFFFAOYSA-N
MW294.35 g/mol
LogP-1.07
Rot. Bonds3

About 2-carboxybenzoate;1-ethyl-2,3-dimethylimidazolidin-1-ium

2-carboxybenzoate;1-ethyl-2,3-dimethylimidazolidin-1-ium (PubChem CID 68583284) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-carboxybenzoate;1-ethyl-2,3-dimethylimidazolidin-1-ium.

Molecular Properties

Compound Name2-carboxybenzoate;1-ethyl-2,3-dimethylimidazolidin-1-ium
PubChem CID68583284
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-carboxybenzoate;1-ethyl-2,3-dimethylimidazolidin-1-ium
SMILESCC[NH+]1CCN(C)C1C.O=C([O-])c1ccccc1C(=O)O
InChIInChI=1S/C8H6O4.C7H16N2/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-4-9-6-5-8(3)7(9)2/h1-4H,(H,9,10)(H,11,12);7H,4-6H2,1-3H3
InChIKeyVSKIZLPBNBFXMZ-UHFFFAOYSA-N
XLogP-1.07
TPSA85.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 5-1.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 59012934
2-Imidazolinone toluate
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Frequently Asked Questions

What is the IUPAC name of 2-carboxybenzoate;1-ethyl-2,3-dimethylimidazolidin-1-ium?
The IUPAC name of 2-carboxybenzoate;1-ethyl-2,3-dimethylimidazolidin-1-ium (CID 68583284) is 2-carboxybenzoate;1-ethyl-2,3-dimethylimidazolidin-1-ium.
What is the SMILES notation for 2-carboxybenzoate;1-ethyl-2,3-dimethylimidazolidin-1-ium?
The canonical SMILES for 2-carboxybenzoate;1-ethyl-2,3-dimethylimidazolidin-1-ium is CC[NH+]1CCN(C)C1C.O=C([O-])c1ccccc1C(=O)O.
What is the InChIKey of 2-carboxybenzoate;1-ethyl-2,3-dimethylimidazolidin-1-ium?
The InChIKey is VSKIZLPBNBFXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C7H16N2/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-4-9-6-5-8(3)7(9)2/h1-4H,(H,9,10)(H,11,12);7H,4-6H2,1-3H3.
What are the key properties of 2-carboxybenzoate;1-ethyl-2,3-dimethylimidazolidin-1-ium?
2-carboxybenzoate;1-ethyl-2,3-dimethylimidazolidin-1-ium has a molecular weight of 294.35 g/mol, XLogP of -1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxybenzoate;1-ethyl-2,3-dimethylimidazolidin-1-ium is sourced from PubChem (CID 68583284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).