4-butyl-9-[[4-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-2-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium

C60H56N4+2 — CID 123167275

About 4-butyl-9-[[4-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-2-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium

4-butyl-9-[[4-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-2-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium (PubChem CID 123167275) has the molecular formula C60H56N4+2 and a molecular weight of 833.14 g/mol. Its IUPAC name is 4-butyl-9-[[4-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-2-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium.

Molecular Properties

• Compound Name: 4-butyl-9-[[4-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-2-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium
• PubChem CID: 123167275
• Molecular Formula: C60H56N4+2
• Molecular Weight: 833.14 g/mol
• Exact Mass: 832.45
• IUPAC Name: 4-butyl-9-[[4-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-2-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium
• SMILES: CCCCc1cccc2c3[n+](ccc12)C(CC)C(CC)(Cc1ccc(-c2cccc(-c4cc(-c5cccnc5)cc(-c5cccnc5)c4)c2)cc1-c1cccc[n+]1C)c1ccccc1-3
• InChI: InChI=1S/C60H56N4/c1-5-8-17-42-18-14-24-53-52(42)29-33-64-58(6-2)60(7-3,56-25-10-9-23-54(56)59(53)64)39-46-28-27-45(38-55(46)57-26-11-12-32-63(57)4)43-19-13-20-44(34-43)49-35-50(47-21-15-30-61-40-47)37-51(36-49)48-22-16-31-62-41-48/h9-16,18-38,40-41,58H,5-8,17,39H2,1-4H3/q+2
• InChIKey: FYDTXWNBYXNVIO-UHFFFAOYSA-N
• XLogP: 13.94
• TPSA: 33.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.14
LogP ≤ 5	13.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-butyl-9-[[4-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-2-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium?

The IUPAC name of 4-butyl-9-[[4-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-2-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium (CID 123167275) is 4-butyl-9-[[4-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-2-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium.

What is the SMILES notation for 4-butyl-9-[[4-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-2-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium?

The canonical SMILES for 4-butyl-9-[[4-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-2-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium is CCCCc1cccc2c3[n+](ccc12)C(CC)C(CC)(Cc1ccc(-c2cccc(-c4cc(-c5cccnc5)cc(-c5cccnc5)c4)c2)cc1-c1cccc[n+]1C)c1ccccc1-3.

What is the InChIKey of 4-butyl-9-[[4-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-2-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium?

The InChIKey is FYDTXWNBYXNVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H56N4/c1-5-8-17-42-18-14-24-53-52(42)29-33-64-58(6-2)60(7-3,56-25-10-9-23-54(56)59(53)64)39-46-28-27-45(38-55(46)57-26-11-12-32-63(57)4)43-19-13-20-44(34-43)49-35-50(47-21-15-30-61-40-47)37-51(36-49)48-22-16-31-62-41-48/h9-16,18-38,40-41,58H,5-8,17,39H2,1-4H3/q+2.

What are the key properties of 4-butyl-9-[[4-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-2-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium?

4-butyl-9-[[4-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-2-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium has a molecular weight of 833.14 g/mol, XLogP of 13.94, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-9-[[4-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-2-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium is sourced from PubChem (CID 123167275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).