2-(3-ethylimidazol-3-ium-1-yl)terephthalic acid bromide

C13H13BrN2O4 — CID 154728281

IUPAC2-(3-ethylimidazol-3-ium-1-yl)terephthalic acid bromide
SMILESCC[n+]1ccn(-c2cc(C(=O)O)ccc2C(=O)O)c1.[Br-]
InChIInChI=1S/C13H12N2O4.BrH/c1-2-14-5-6-15(8-14)11-7-9(12(16)17)3-4-10(11)13(18)19;/h3-8H,2H2,1H3,(H-,16,17,18,19);1H
InChIKeyBJUFSOKCXJAQKF-UHFFFAOYSA-N
MW341.16 g/mol
LogP-1.81
Rot. Bonds4

About 2-(3-ethylimidazol-3-ium-1-yl)terephthalic acid bromide

2-(3-ethylimidazol-3-ium-1-yl)terephthalic acid bromide (PubChem CID 154728281) has the molecular formula C13H13BrN2O4 and a molecular weight of 341.16 g/mol. Its IUPAC name is 2-(3-ethylimidazol-3-ium-1-yl)terephthalic acid bromide.

Molecular Properties

Compound Name2-(3-ethylimidazol-3-ium-1-yl)terephthalic acid bromide
PubChem CID154728281
Molecular FormulaC13H13BrN2O4
Molecular Weight341.16 g/mol
Exact Mass340.01
IUPAC Name2-(3-ethylimidazol-3-ium-1-yl)terephthalic acid bromide
SMILESCC[n+]1ccn(-c2cc(C(=O)O)ccc2C(=O)O)c1.[Br-]
InChIInChI=1S/C13H12N2O4.BrH/c1-2-14-5-6-15(8-14)11-7-9(12(16)17)3-4-10(11)13(18)19;/h3-8H,2H2,1H3,(H-,16,17,18,19);1H
InChIKeyBJUFSOKCXJAQKF-UHFFFAOYSA-N
XLogP-1.81
TPSA83.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 5-1.81
H-Bond Donors ≤ 52
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 2-(3-ethylimidazol-3-ium-1-yl)terephthalic acid bromide?
The IUPAC name of 2-(3-ethylimidazol-3-ium-1-yl)terephthalic acid bromide (CID 154728281) is 2-(3-ethylimidazol-3-ium-1-yl)terephthalic acid bromide.
What is the SMILES notation for 2-(3-ethylimidazol-3-ium-1-yl)terephthalic acid bromide?
The canonical SMILES for 2-(3-ethylimidazol-3-ium-1-yl)terephthalic acid bromide is CC[n+]1ccn(-c2cc(C(=O)O)ccc2C(=O)O)c1.[Br-].
What is the InChIKey of 2-(3-ethylimidazol-3-ium-1-yl)terephthalic acid bromide?
The InChIKey is BJUFSOKCXJAQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4.BrH/c1-2-14-5-6-15(8-14)11-7-9(12(16)17)3-4-10(11)13(18)19;/h3-8H,2H2,1H3,(H-,16,17,18,19);1H.
What are the key properties of 2-(3-ethylimidazol-3-ium-1-yl)terephthalic acid bromide?
2-(3-ethylimidazol-3-ium-1-yl)terephthalic acid bromide has a molecular weight of 341.16 g/mol, XLogP of -1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylimidazol-3-ium-1-yl)terephthalic acid bromide is sourced from PubChem (CID 154728281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).