2-carboxybenzoate;1-ethyl-2,3-dimethyl-4,5-dihydroimidazol-3-ium

C15H20N2O4 — CID 11033658

IUPAC2-carboxybenzoate;1-ethyl-2,3-dimethyl-4,5-dihydroimidazol-3-ium
SMILESCCN1CC[N+](C)=C1C.O=C([O-])c1ccccc1C(=O)O
InChIInChI=1S/C8H6O4.C7H15N2/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);4-6H2,1-3H3/q;+1/p-1
InChIKeyZIJUHZOZVYEUEY-UHFFFAOYSA-M
MW292.34 g/mol
LogP0.13
Rot. Bonds3

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

2-carboxybenzoate;1-ethyl-2,3-dimethyl-4,5-dihydroimidazol-3-ium (PubChem CID 11033658) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-carboxybenzoate;1-ethyl-2,3-dimethyl-4,5-dihydroimidazol-3-ium.

Molecular Properties

Compound Name2-carboxybenzoate;1-ethyl-2,3-dimethyl-4,5-dihydroimidazol-3-ium
PubChem CID11033658
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name2-carboxybenzoate;1-ethyl-2,3-dimethyl-4,5-dihydroimidazol-3-ium
SMILESCCN1CC[N+](C)=C1C.O=C([O-])c1ccccc1C(=O)O
InChIInChI=1S/C8H6O4.C7H15N2/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);4-6H2,1-3H3/q;+1/p-1
InChIKeyZIJUHZOZVYEUEY-UHFFFAOYSA-M
XLogP0.13
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-carboxybenzoate;1-ethyl-2,3-dimethyl-4,5-dihydroimidazol-3-ium?
The IUPAC name of 2-carboxybenzoate;1-ethyl-2,3-dimethyl-4,5-dihydroimidazol-3-ium (CID 11033658) is 2-carboxybenzoate;1-ethyl-2,3-dimethyl-4,5-dihydroimidazol-3-ium.
What is the SMILES notation for 2-carboxybenzoate;1-ethyl-2,3-dimethyl-4,5-dihydroimidazol-3-ium?
The canonical SMILES for 2-carboxybenzoate;1-ethyl-2,3-dimethyl-4,5-dihydroimidazol-3-ium is CCN1CC[N+](C)=C1C.O=C([O-])c1ccccc1C(=O)O.
What is the InChIKey of 2-carboxybenzoate;1-ethyl-2,3-dimethyl-4,5-dihydroimidazol-3-ium?
The InChIKey is ZIJUHZOZVYEUEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6O4.C7H15N2/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);4-6H2,1-3H3/q;+1/p-1.
What are the key properties of 2-carboxybenzoate;1-ethyl-2,3-dimethyl-4,5-dihydroimidazol-3-ium?
2-carboxybenzoate;1-ethyl-2,3-dimethyl-4,5-dihydroimidazol-3-ium has a molecular weight of 292.34 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxybenzoate;1-ethyl-2,3-dimethyl-4,5-dihydroimidazol-3-ium is sourced from PubChem (CID 11033658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).