(2Z)-3-ethyl-2-[(2Z,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-1,3-benzoxazole

C26H27N2O+ — CID 59929357

About (2Z)-3-ethyl-2-[(2Z,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-1,3-benzoxazole

(2Z)-3-ethyl-2-[(2Z,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-1,3-benzoxazole (PubChem CID 59929357) has the molecular formula C26H27N2O+ and a molecular weight of 383.52 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(2Z,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-1,3-benzoxazole.

Molecular Properties

• Compound Name: (2Z)-3-ethyl-2-[(2Z,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-1,3-benzoxazole
• PubChem CID: 59929357
• Molecular Formula: C26H27N2O+
• Molecular Weight: 383.52 g/mol
• Exact Mass: 383.21
• IUPAC Name: (2Z)-3-ethyl-2-[(2Z,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-1,3-benzoxazole
• SMILES: CCN1/C(=C/C=C(C)\C=C\c2cc[n+](CC)c3ccccc23)Oc2ccccc21
• InChI: InChI=1S/C26H27N2O/c1-4-27-19-18-21(22-10-6-7-11-23(22)27)16-14-20(3)15-17-26-28(5-2)24-12-8-9-13-25(24)29-26/h6-19H,4-5H2,1-3H3/q+1
• InChIKey: FQEITYREKSJOQP-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 16.35 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.52
LogP ≤ 5	5.87
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-ethyl-2-[(2Z,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-1,3-benzoxazole?

The IUPAC name of (2Z)-3-ethyl-2-[(2Z,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-1,3-benzoxazole (CID 59929357) is (2Z)-3-ethyl-2-[(2Z,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-1,3-benzoxazole.

What is the SMILES notation for (2Z)-3-ethyl-2-[(2Z,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-1,3-benzoxazole?

The canonical SMILES for (2Z)-3-ethyl-2-[(2Z,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-1,3-benzoxazole is CCN1/C(=C/C=C(C)\C=C\c2cc[n+](CC)c3ccccc23)Oc2ccccc21.

What is the InChIKey of (2Z)-3-ethyl-2-[(2Z,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-1,3-benzoxazole?

The InChIKey is FQEITYREKSJOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N2O/c1-4-27-19-18-21(22-10-6-7-11-23(22)27)16-14-20(3)15-17-26-28(5-2)24-12-8-9-13-25(24)29-26/h6-19H,4-5H2,1-3H3/q+1.

What are the key properties of (2Z)-3-ethyl-2-[(2Z,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-1,3-benzoxazole?

(2Z)-3-ethyl-2-[(2Z,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-1,3-benzoxazole has a molecular weight of 383.52 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-ethyl-2-[(2Z,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-1,3-benzoxazole is sourced from PubChem (CID 59929357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).