4-butyl-9-[2-[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium

C₆₃H₆₀N₂+2 — CID 123914454

About 4-butyl-9-[2-[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium

4-butyl-9-[2-[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium (PubChem CID 123914454) has the molecular formula C₆₃H₆₀N₂+2 and a molecular weight of 845.19 g/mol. Its IUPAC name is 4-butyl-9-[2-[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium.

Molecular Properties

• Compound Name: 4-butyl-9-[2-[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium
• PubChem CID: 123914454
• Molecular Formula: C₆₃H₆₀N₂+2
• Molecular Weight: 845.19 g/mol
• Exact Mass: 844.47
• IUPAC Name: 4-butyl-9-[2-[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium
• SMILES: CCCCc1cccc2c3[n+](ccc12)C(CC)C(CC)(CC[n+]1ccccc1-c1cc(-c2cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c2)ccc1C)c1ccccc1-3
• InChI: InChI=1S/C63H60N2/c1-5-8-21-48-26-20-30-56-55(48)35-38-65-61(6-2)63(7-3,59-31-16-15-29-57(59)62(56)65)36-39-64-37-18-17-32-60(64)58-44-51(34-33-45(58)4)49-27-19-28-50(40-49)54-42-52(46-22-11-9-12-23-46)41-53(43-54)47-24-13-10-14-25-47/h9-20,22-35,37-38,40-44,61H,5-8,21,36,39H2,1-4H3/q+2
• InChIKey: CUGGAGPVXAQZPV-UHFFFAOYSA-N
• XLogP: 15.77
• TPSA: 7.76 Ų
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.19
LogP ≤ 5	15.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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-[2-[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium?

The IUPAC name of 4-butyl-9-[2-[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium (CID 123914454) is 4-butyl-9-[2-[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium.

What is the SMILES notation for 4-butyl-9-[2-[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium?

The canonical SMILES for 4-butyl-9-[2-[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium is CCCCc1cccc2c3[n+](ccc12)C(CC)C(CC)(CC[n+]1ccccc1-c1cc(-c2cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c2)ccc1C)c1ccccc1-3.

What is the InChIKey of 4-butyl-9-[2-[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium?

The InChIKey is CUGGAGPVXAQZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H60N2/c1-5-8-21-48-26-20-30-56-55(48)35-38-65-61(6-2)63(7-3,59-31-16-15-29-57(59)62(56)65)36-39-64-37-18-17-32-60(64)58-44-51(34-33-45(58)4)49-27-19-28-50(40-49)54-42-52(46-22-11-9-12-23-46)41-53(43-54)47-24-13-10-14-25-47/h9-20,22-35,37-38,40-44,61H,5-8,21,36,39H2,1-4H3/q+2.

What are the key properties of 4-butyl-9-[2-[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium?

4-butyl-9-[2-[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium has a molecular weight of 845.19 g/mol, XLogP of 15.77, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-9-[2-[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium is sourced from PubChem (CID 123914454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123914454 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.