5-chloro-2-[5-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzoxazole iodide

C23H21Cl2IN2O2 — CID 162305063

About 5-chloro-2-[5-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzoxazole iodide

5-chloro-2-[5-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzoxazole iodide (PubChem CID 162305063) has the molecular formula C23H21Cl2IN2O2 and a molecular weight of 555.24 g/mol. Its IUPAC name is 5-chloro-2-[5-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzoxazole iodide.

Molecular Properties

• Compound Name: 5-chloro-2-[5-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzoxazole iodide
• PubChem CID: 162305063
• Molecular Formula: C23H21Cl2IN2O2
• Molecular Weight: 555.24 g/mol
• Exact Mass: 554.00
• IUPAC Name: 5-chloro-2-[5-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzoxazole iodide
• SMILES: CCN1C(=CC=CC=Cc2oc3ccc(Cl)cc3[n+]2CC)Oc2ccc(Cl)cc21.[I-]
• InChI: InChI=1S/C23H21Cl2N2O2.HI/c1-3-26-18-14-16(24)10-12-20(18)28-22(26)8-6-5-7-9-23-27(4-2)19-15-17(25)11-13-21(19)29-23;/h5-15H,3-4H2,1-2H3;1H/q+1;/p-1
• InChIKey: BQEBKSWXHPNHOJ-UHFFFAOYSA-M
• XLogP: 3.38
• TPSA: 29.49 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.24
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[5-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzoxazole iodide?

The IUPAC name of 5-chloro-2-[5-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzoxazole iodide (CID 162305063) is 5-chloro-2-[5-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzoxazole iodide.

What is the SMILES notation for 5-chloro-2-[5-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzoxazole iodide?

The canonical SMILES for 5-chloro-2-[5-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzoxazole iodide is CCN1C(=CC=CC=Cc2oc3ccc(Cl)cc3[n+]2CC)Oc2ccc(Cl)cc21.[I-].

What is the InChIKey of 5-chloro-2-[5-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzoxazole iodide?

The InChIKey is BQEBKSWXHPNHOJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H21Cl2N2O2.HI/c1-3-26-18-14-16(24)10-12-20(18)28-22(26)8-6-5-7-9-23-27(4-2)19-15-17(25)11-13-21(19)29-23;/h5-15H,3-4H2,1-2H3;1H/q+1;/p-1.

What are the key properties of 5-chloro-2-[5-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzoxazole iodide?

5-chloro-2-[5-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzoxazole iodide has a molecular weight of 555.24 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[5-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzoxazole iodide is sourced from PubChem (CID 162305063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).