4-[(1-butylquinolin-1-ium-2-yl)methylidene]-2-[[3-[(1-butylquinolin-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3-hydroxycyclobut-2-en-1-one

C37H36N2O4+2 — CID 146865416

About 4-[(1-butylquinolin-1-ium-2-yl)methylidene]-2-[[3-[(1-butylquinolin-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3-hydroxycyclobut-2-en-1-one

4-[(1-butylquinolin-1-ium-2-yl)methylidene]-2-[[3-[(1-butylquinolin-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3-hydroxycyclobut-2-en-1-one (PubChem CID 146865416) has the molecular formula C37H36N2O4+2 and a molecular weight of 572.71 g/mol. Its IUPAC name is 4-[(1-butylquinolin-1-ium-2-yl)methylidene]-2-[[3-[(1-butylquinolin-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

• Compound Name: 4-[(1-butylquinolin-1-ium-2-yl)methylidene]-2-[[3-[(1-butylquinolin-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3-hydroxycyclobut-2-en-1-one
• PubChem CID: 146865416
• Molecular Formula: C37H36N2O4+2
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.27
• IUPAC Name: 4-[(1-butylquinolin-1-ium-2-yl)methylidene]-2-[[3-[(1-butylquinolin-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3-hydroxycyclobut-2-en-1-one
• SMILES: CCCC[n+]1c(C=C2C(=O)C(CC3=C(O)C(=Cc4ccc5ccccc5[n+]4CCCC)C3=O)=C2O)ccc2ccccc21
• InChI: InChI=1S/C37H34N2O4/c1-3-5-19-38-26(17-15-24-11-7-9-13-32(24)38)21-28-34(40)30(35(28)41)23-31-36(42)29(37(31)43)22-27-18-16-25-12-8-10-14-33(25)39(27)20-6-4-2/h7-18,21-22H,3-6,19-20,23H2,1-2H3/p+2
• InChIKey: RWMBXWLOFFKCEY-UHFFFAOYSA-P
• XLogP: 6.81
• TPSA: 82.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1-butylquinolin-1-ium-2-yl)methylidene]-2-[[3-[(1-butylquinolin-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3-hydroxycyclobut-2-en-1-one?

The IUPAC name of 4-[(1-butylquinolin-1-ium-2-yl)methylidene]-2-[[3-[(1-butylquinolin-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3-hydroxycyclobut-2-en-1-one (CID 146865416) is 4-[(1-butylquinolin-1-ium-2-yl)methylidene]-2-[[3-[(1-butylquinolin-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3-hydroxycyclobut-2-en-1-one.

What is the SMILES notation for 4-[(1-butylquinolin-1-ium-2-yl)methylidene]-2-[[3-[(1-butylquinolin-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3-hydroxycyclobut-2-en-1-one?

The canonical SMILES for 4-[(1-butylquinolin-1-ium-2-yl)methylidene]-2-[[3-[(1-butylquinolin-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3-hydroxycyclobut-2-en-1-one is CCCC[n+]1c(C=C2C(=O)C(CC3=C(O)C(=Cc4ccc5ccccc5[n+]4CCCC)C3=O)=C2O)ccc2ccccc21.

What is the InChIKey of 4-[(1-butylquinolin-1-ium-2-yl)methylidene]-2-[[3-[(1-butylquinolin-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3-hydroxycyclobut-2-en-1-one?

The InChIKey is RWMBXWLOFFKCEY-UHFFFAOYSA-P. The full InChI is InChI=1S/C37H34N2O4/c1-3-5-19-38-26(17-15-24-11-7-9-13-32(24)38)21-28-34(40)30(35(28)41)23-31-36(42)29(37(31)43)22-27-18-16-25-12-8-10-14-33(25)39(27)20-6-4-2/h7-18,21-22H,3-6,19-20,23H2,1-2H3/p+2.

What are the key properties of 4-[(1-butylquinolin-1-ium-2-yl)methylidene]-2-[[3-[(1-butylquinolin-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3-hydroxycyclobut-2-en-1-one?

4-[(1-butylquinolin-1-ium-2-yl)methylidene]-2-[[3-[(1-butylquinolin-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 572.71 g/mol, XLogP of 6.81, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1-butylquinolin-1-ium-2-yl)methylidene]-2-[[3-[(1-butylquinolin-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 146865416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).