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

C23H21N2O2+ — CID 59984096

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

3-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,3,4-trienylidene]-1,3-benzoxazole (PubChem CID 59984096) has the molecular formula C23H21N2O2+ and a molecular weight of 357.43 g/mol. Its IUPAC name is 3-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,3,4-trienylidene]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 3-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,3,4-trienylidene]-1,3-benzoxazole
• PubChem CID: 59984096
• Molecular Formula: C23H21N2O2+
• Molecular Weight: 357.43 g/mol
• Exact Mass: 357.16
• IUPAC Name: 3-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,3,4-trienylidene]-1,3-benzoxazole
• SMILES: CCN1C(=CC=C=C=Cc2oc3ccccc3[n+]2CC)Oc2ccccc21
• InChI: InChI=1S/C23H21N2O2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h6,8-17H,3-4H2,1-2H3/q+1
• InChIKey: HQPWIKRGQCPPIF-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 29.49 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.43
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,3,4-trienylidene]-1,3-benzoxazole (CID 59984096) is 3-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,3,4-trienylidene]-1,3-benzoxazole.

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

The canonical SMILES for 3-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,3,4-trienylidene]-1,3-benzoxazole is CCN1C(=CC=C=C=Cc2oc3ccccc3[n+]2CC)Oc2ccccc21.

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

The InChIKey is HQPWIKRGQCPPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N2O2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h6,8-17H,3-4H2,1-2H3/q+1.

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

3-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,3,4-trienylidene]-1,3-benzoxazole has a molecular weight of 357.43 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,3,4-trienylidene]-1,3-benzoxazole is sourced from PubChem (CID 59984096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).