N-[3-ethyl-2-[(1-pentylquinolin-1-ium-2-yl)methylidene]-1,3-benzoxazol-6-yl]acetamide

C26H30N3O2+ — CID 123382368

About N-[3-ethyl-2-[(1-pentylquinolin-1-ium-2-yl)methylidene]-1,3-benzoxazol-6-yl]acetamide

N-[3-ethyl-2-[(1-pentylquinolin-1-ium-2-yl)methylidene]-1,3-benzoxazol-6-yl]acetamide (PubChem CID 123382368) has the molecular formula C26H30N3O2+ and a molecular weight of 416.55 g/mol. Its IUPAC name is N-[3-ethyl-2-[(1-pentylquinolin-1-ium-2-yl)methylidene]-1,3-benzoxazol-6-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-ethyl-2-[(1-pentylquinolin-1-ium-2-yl)methylidene]-1,3-benzoxazol-6-yl]acetamide
• PubChem CID: 123382368
• Molecular Formula: C26H30N3O2+
• Molecular Weight: 416.55 g/mol
• Exact Mass: 416.23
• IUPAC Name: N-[3-ethyl-2-[(1-pentylquinolin-1-ium-2-yl)methylidene]-1,3-benzoxazol-6-yl]acetamide
• SMILES: CCCCC[n+]1c(C=C2Oc3cc(NC(C)=O)ccc3N2CC)ccc2ccccc21
• InChI: InChI=1S/C26H29N3O2/c1-4-6-9-16-29-22(14-12-20-10-7-8-11-23(20)29)18-26-28(5-2)24-15-13-21(27-19(3)30)17-25(24)31-26/h7-8,10-15,17-18H,4-6,9,16H2,1-3H3/p+1
• InChIKey: GAQMEQOURAREKA-UHFFFAOYSA-O
• XLogP: 5.49
• TPSA: 45.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.55
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', '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 N-[3-ethyl-2-[(1-pentylquinolin-1-ium-2-yl)methylidene]-1,3-benzoxazol-6-yl]acetamide?

The IUPAC name of N-[3-ethyl-2-[(1-pentylquinolin-1-ium-2-yl)methylidene]-1,3-benzoxazol-6-yl]acetamide (CID 123382368) is N-[3-ethyl-2-[(1-pentylquinolin-1-ium-2-yl)methylidene]-1,3-benzoxazol-6-yl]acetamide.

What is the SMILES notation for N-[3-ethyl-2-[(1-pentylquinolin-1-ium-2-yl)methylidene]-1,3-benzoxazol-6-yl]acetamide?

The canonical SMILES for N-[3-ethyl-2-[(1-pentylquinolin-1-ium-2-yl)methylidene]-1,3-benzoxazol-6-yl]acetamide is CCCCC[n+]1c(C=C2Oc3cc(NC(C)=O)ccc3N2CC)ccc2ccccc21.

What is the InChIKey of N-[3-ethyl-2-[(1-pentylquinolin-1-ium-2-yl)methylidene]-1,3-benzoxazol-6-yl]acetamide?

The InChIKey is GAQMEQOURAREKA-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H29N3O2/c1-4-6-9-16-29-22(14-12-20-10-7-8-11-23(20)29)18-26-28(5-2)24-15-13-21(27-19(3)30)17-25(24)31-26/h7-8,10-15,17-18H,4-6,9,16H2,1-3H3/p+1.

What are the key properties of N-[3-ethyl-2-[(1-pentylquinolin-1-ium-2-yl)methylidene]-1,3-benzoxazol-6-yl]acetamide?

N-[3-ethyl-2-[(1-pentylquinolin-1-ium-2-yl)methylidene]-1,3-benzoxazol-6-yl]acetamide has a molecular weight of 416.55 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-ethyl-2-[(1-pentylquinolin-1-ium-2-yl)methylidene]-1,3-benzoxazol-6-yl]acetamide is sourced from PubChem (CID 123382368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).