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

C29H31Cl2N3O9 — CID 159717540

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

2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-(6-pyridin-1-ium-1-ylhexyl)-1,3-benzoxazole diperchlorate (PubChem CID 159717540) has the molecular formula C29H31Cl2N3O9 and a molecular weight of 636.49 g/mol. Its IUPAC name is 2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-(6-pyridin-1-ium-1-ylhexyl)-1,3-benzoxazole diperchlorate.

Molecular Properties

• Compound Name: 2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-(6-pyridin-1-ium-1-ylhexyl)-1,3-benzoxazole diperchlorate
• PubChem CID: 159717540
• Molecular Formula: C29H31Cl2N3O9
• Molecular Weight: 636.49 g/mol
• Exact Mass: 635.14
• IUPAC Name: 2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-(6-pyridin-1-ium-1-ylhexyl)-1,3-benzoxazole diperchlorate
• SMILES: C[n+]1ccc(C=C2Oc3ccccc3N2CCCCCC[n+]2ccccc2)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C29H31N3O.2ClHO4/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;2*2-1(3,4)5/h4-8,10-11,13-17,19-20,22-23H,2-3,9,12,18,21H2,1H3;2*(H,2,3,4,5)/q+2;;/p-2
• InChIKey: MZPSLGULPICJEV-UHFFFAOYSA-L
• XLogP: -4.10
• TPSA: 204.71 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.49
LogP ≤ 5	-4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 diperchlorate?

The IUPAC name of 2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-(6-pyridin-1-ium-1-ylhexyl)-1,3-benzoxazole diperchlorate (CID 159717540) is 2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-(6-pyridin-1-ium-1-ylhexyl)-1,3-benzoxazole diperchlorate.

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

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

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

The InChIKey is MZPSLGULPICJEV-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H31N3O.2ClHO4/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;2*2-1(3,4)5/h4-8,10-11,13-17,19-20,22-23H,2-3,9,12,18,21H2,1H3;2*(H,2,3,4,5)/q+2;;/p-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 diperchlorate?

2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-(6-pyridin-1-ium-1-ylhexyl)-1,3-benzoxazole diperchlorate has a molecular weight of 636.49 g/mol, XLogP of -4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 10 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 diperchlorate is sourced from PubChem (CID 159717540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).