2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate tetrafluoroborate

C13H15BF4N2O3 — CID 127036651

IUPAC2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate tetrafluoroborate
SMILESC[n+]1ccn(CCOC(=O)c2ccccc2O)c1.F[B-](F)(F)F
InChIInChI=1S/C13H14N2O3.BF4/c1-14-6-7-15(10-14)8-9-18-13(17)11-4-2-3-5-12(11)16;2-1(3,4)5/h2-7,10H,8-9H2,1H3;/q;-1/p+1
InChIKeyIPNQXWSFWSEUGX-UHFFFAOYSA-O
MW334.08 g/mol
LogP2.18
Rot. Bonds4

About 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate tetrafluoroborate

2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate tetrafluoroborate (PubChem CID 127036651) has the molecular formula C13H15BF4N2O3 and a molecular weight of 334.08 g/mol. Its IUPAC name is 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate tetrafluoroborate.

Molecular Properties

Compound Name2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate tetrafluoroborate
PubChem CID127036651
Molecular FormulaC13H15BF4N2O3
Molecular Weight334.08 g/mol
Exact Mass334.11
IUPAC Name2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate tetrafluoroborate
SMILESC[n+]1ccn(CCOC(=O)c2ccccc2O)c1.F[B-](F)(F)F
InChIInChI=1S/C13H14N2O3.BF4/c1-14-6-7-15(10-14)8-9-18-13(17)11-4-2-3-5-12(11)16;2-1(3,4)5/h2-7,10H,8-9H2,1H3;/q;-1/p+1
InChIKeyIPNQXWSFWSEUGX-UHFFFAOYSA-O
XLogP2.18
TPSA55.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.08
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate tetrafluoroborate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate tetrafluoroborate?
The IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate tetrafluoroborate (CID 127036651) is 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate tetrafluoroborate.
What is the SMILES notation for 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate tetrafluoroborate?
The canonical SMILES for 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate tetrafluoroborate is C[n+]1ccn(CCOC(=O)c2ccccc2O)c1.F[B-](F)(F)F.
What is the InChIKey of 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate tetrafluoroborate?
The InChIKey is IPNQXWSFWSEUGX-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H14N2O3.BF4/c1-14-6-7-15(10-14)8-9-18-13(17)11-4-2-3-5-12(11)16;2-1(3,4)5/h2-7,10H,8-9H2,1H3;/q;-1/p+1.
What are the key properties of 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate tetrafluoroborate?
2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate tetrafluoroborate has a molecular weight of 334.08 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate tetrafluoroborate is sourced from PubChem (CID 127036651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).