3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole iodide

C23H23IN2O — CID 53422466

IUPAC3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole iodide
SMILESCCN1C(=CC=Cc2cc[n+](CC)c3ccccc23)Oc2ccccc21.[I-]
InChIInChI=1S/C23H23N2O.HI/c1-3-24-17-16-18(19-11-5-6-12-20(19)24)10-9-15-23-25(4-2)21-13-7-8-14-22(21)26-23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKeyZIENXIAZWJNLEK-UHFFFAOYSA-M
MW470.35 g/mol
LogP1.92
Rot. Bonds4

About 3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole iodide

3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole iodide (PubChem CID 53422466) has the molecular formula C23H23IN2O and a molecular weight of 470.35 g/mol. Its IUPAC name is 3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole iodide.

Molecular Properties

Compound Name3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole iodide
PubChem CID53422466
Molecular FormulaC23H23IN2O
Molecular Weight470.35 g/mol
Exact Mass470.09
IUPAC Name3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole iodide
SMILESCCN1C(=CC=Cc2cc[n+](CC)c3ccccc23)Oc2ccccc21.[I-]
InChIInChI=1S/C23H23N2O.HI/c1-3-24-17-16-18(19-11-5-6-12-20(19)24)10-9-15-23-25(4-2)21-13-7-8-14-22(21)26-23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKeyZIENXIAZWJNLEK-UHFFFAOYSA-M
XLogP1.92
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.35
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole iodide 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 3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole iodide?
The IUPAC name of 3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole iodide (CID 53422466) is 3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole iodide.
What is the SMILES notation for 3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole iodide?
The canonical SMILES for 3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole iodide is CCN1C(=CC=Cc2cc[n+](CC)c3ccccc23)Oc2ccccc21.[I-].
What is the InChIKey of 3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole iodide?
The InChIKey is ZIENXIAZWJNLEK-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H23N2O.HI/c1-3-24-17-16-18(19-11-5-6-12-20(19)24)10-9-15-23-25(4-2)21-13-7-8-14-22(21)26-23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole iodide?
3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole iodide has a molecular weight of 470.35 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole iodide is sourced from PubChem (CID 53422466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).