2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-(6-pyridin-1-ium-1-ylhexyl)-1,3-benzoxazole

C29H31N3O+2 — CID 123480650

About 2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-(6-pyridin-1-ium-1-ylhexyl)-1,3-benzoxazole

2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-(6-pyridin-1-ium-1-ylhexyl)-1,3-benzoxazole (PubChem CID 123480650) has the molecular formula C29H31N3O+2 and a molecular weight of 437.59 g/mol. Its IUPAC name is 2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-(6-pyridin-1-ium-1-ylhexyl)-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-(6-pyridin-1-ium-1-ylhexyl)-1,3-benzoxazole
• PubChem CID: 123480650
• Molecular Formula: C29H31N3O+2
• Molecular Weight: 437.59 g/mol
• Exact Mass: 437.25
• IUPAC Name: 2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-(6-pyridin-1-ium-1-ylhexyl)-1,3-benzoxazole
• SMILES: C[n+]1ccc(C=C2Oc3ccccc3N2CCCCCC[n+]2ccccc2)c2ccccc21
• InChI: InChI=1S/C29H31N3O/c1-30-22-17-24(25-13-5-6-14-26(25)30)23-29-32(27-15-7-8-16-28(27)33-29)21-12-3-2-9-18-31-19-10-4-11-20-31/h4-8,10-11,13-17,19-20,22-23H,2-3,9,12,18,21H2,1H3/q+2
• InChIKey: YYSLQVSEYMXIHE-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 20.23 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.59
LogP ≤ 5	5.41
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': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-(6-pyridin-1-ium-1-ylhexyl)-1,3-benzoxazole?

The IUPAC name of 2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-(6-pyridin-1-ium-1-ylhexyl)-1,3-benzoxazole (CID 123480650) is 2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-(6-pyridin-1-ium-1-ylhexyl)-1,3-benzoxazole.

What is the SMILES notation for 2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-(6-pyridin-1-ium-1-ylhexyl)-1,3-benzoxazole?

The canonical SMILES for 2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-(6-pyridin-1-ium-1-ylhexyl)-1,3-benzoxazole is C[n+]1ccc(C=C2Oc3ccccc3N2CCCCCC[n+]2ccccc2)c2ccccc21.

What is the InChIKey of 2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-(6-pyridin-1-ium-1-ylhexyl)-1,3-benzoxazole?

The InChIKey is YYSLQVSEYMXIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O/c1-30-22-17-24(25-13-5-6-14-26(25)30)23-29-32(27-15-7-8-16-28(27)33-29)21-12-3-2-9-18-31-19-10-4-11-20-31/h4-8,10-11,13-17,19-20,22-23H,2-3,9,12,18,21H2,1H3/q+2.

What are the key properties of 2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-(6-pyridin-1-ium-1-ylhexyl)-1,3-benzoxazole?

2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-(6-pyridin-1-ium-1-ylhexyl)-1,3-benzoxazole has a molecular weight of 437.59 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-(6-pyridin-1-ium-1-ylhexyl)-1,3-benzoxazole is sourced from PubChem (CID 123480650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).