1-[(4-butan-2-ylphenyl)methyl]-4-[[4-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane

C32H50N4+4 — CID 54461386

About 1-[(4-butan-2-ylphenyl)methyl]-4-[[4-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane

1-[(4-butan-2-ylphenyl)methyl]-4-[[4-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane (PubChem CID 54461386) has the molecular formula C32H50N4+4 and a molecular weight of 490.78 g/mol. Its IUPAC name is 1-[(4-butan-2-ylphenyl)methyl]-4-[[4-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane.

Molecular Properties

• Compound Name: 1-[(4-butan-2-ylphenyl)methyl]-4-[[4-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane
• PubChem CID: 54461386
• Molecular Formula: C32H50N4+4
• Molecular Weight: 490.78 g/mol
• Exact Mass: 490.40
• IUPAC Name: 1-[(4-butan-2-ylphenyl)methyl]-4-[[4-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane
• SMILES: CCC(C)c1ccc(C[N+]23CC[N+](Cc4ccc(C[N+]56CC[N+](C)(CC5)CC6)cc4)(CC2)CC3)cc1
• InChI: InChI=1S/C32H50N4/c1-4-28(2)32-11-9-31(10-12-32)27-36-22-19-35(20-23-36,21-24-36)26-30-7-5-29(6-8-30)25-34-16-13-33(3,14-17-34)15-18-34/h5-12,28H,4,13-27H2,1-3H3/q+4
• InChIKey: XBVYVXPJFGSMBT-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.78
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4-butan-2-ylphenyl)methyl]-4-[[4-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane?

The IUPAC name of 1-[(4-butan-2-ylphenyl)methyl]-4-[[4-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane (CID 54461386) is 1-[(4-butan-2-ylphenyl)methyl]-4-[[4-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane.

What is the SMILES notation for 1-[(4-butan-2-ylphenyl)methyl]-4-[[4-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane?

The canonical SMILES for 1-[(4-butan-2-ylphenyl)methyl]-4-[[4-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane is CCC(C)c1ccc(C[N+]23CC[N+](Cc4ccc(C[N+]56CC[N+](C)(CC5)CC6)cc4)(CC2)CC3)cc1.

What is the InChIKey of 1-[(4-butan-2-ylphenyl)methyl]-4-[[4-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane?

The InChIKey is XBVYVXPJFGSMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N4/c1-4-28(2)32-11-9-31(10-12-32)27-36-22-19-35(20-23-36,21-24-36)26-30-7-5-29(6-8-30)25-34-16-13-33(3,14-17-34)15-18-34/h5-12,28H,4,13-27H2,1-3H3/q+4.

What are the key properties of 1-[(4-butan-2-ylphenyl)methyl]-4-[[4-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane?

1-[(4-butan-2-ylphenyl)methyl]-4-[[4-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane has a molecular weight of 490.78 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-butan-2-ylphenyl)methyl]-4-[[4-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane is sourced from PubChem (CID 54461386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).