ZIENXIAZWJNLEK-UHFFFAOYSA-M

C₂₃H₂₃IN₂O — CID 53422466

About ZIENXIAZWJNLEK-UHFFFAOYSA-M

ZIENXIAZWJNLEK-UHFFFAOYSA-M (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 Name: ZIENXIAZWJNLEK-UHFFFAOYSA-M
• PubChem CID: 53422466
• Molecular Formula: C₂₃H₂₃IN₂O
• Molecular Weight: 470.35 g/mol
• Exact Mass: 470.09
• IUPAC Name: 3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole iodide
• SMILES: CCN1C(=CC=Cc2cc[n+](CC)c3ccccc23)Oc2ccccc21.[I-]
• InChI: 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
• InChIKey: ZIENXIAZWJNLEK-UHFFFAOYSA-M
• XLogP: 1.92
• TPSA: 16.35 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.35
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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'}

Frequently Asked Questions

What is the IUPAC name of ZIENXIAZWJNLEK-UHFFFAOYSA-M?

The IUPAC name of ZIENXIAZWJNLEK-UHFFFAOYSA-M (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 ZIENXIAZWJNLEK-UHFFFAOYSA-M?

The canonical SMILES for ZIENXIAZWJNLEK-UHFFFAOYSA-M is CCN1C(=CC=Cc2cc[n+](CC)c3ccccc23)Oc2ccccc21.[I-].

What is the InChIKey of ZIENXIAZWJNLEK-UHFFFAOYSA-M?

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 ZIENXIAZWJNLEK-UHFFFAOYSA-M?

ZIENXIAZWJNLEK-UHFFFAOYSA-M 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 ZIENXIAZWJNLEK-UHFFFAOYSA-M is sourced from PubChem (CID 53422466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 53422466 — identifiers, structure, computed properties (public domain)

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