diphenyl-[1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide

C30H36BrNO — CID 42625943

About diphenyl-[1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide

diphenyl-[1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide (PubChem CID 42625943) has the molecular formula C30H36BrNO and a molecular weight of 506.53 g/mol. Its IUPAC name is diphenyl-[1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide.

Molecular Properties

• Compound Name: diphenyl-[1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide
• PubChem CID: 42625943
• Molecular Formula: C30H36BrNO
• Molecular Weight: 506.53 g/mol
• Exact Mass: 505.20
• IUPAC Name: diphenyl-[1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide
• SMILES: OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCCCc3ccccc3)(CC1)CC2.[Br-]
• InChI: InChI=1S/C30H36NO.BrH/c32-30(27-15-6-2-7-16-27,28-17-8-3-9-18-28)29-19-23-31(24-20-29,25-21-29)22-11-10-14-26-12-4-1-5-13-26;/h1-9,12-13,15-18,32H,10-11,14,19-25H2;1H/q+1;/p-1
• InChIKey: TUOUSRXPEXGSJA-UHFFFAOYSA-M
• XLogP: 2.95
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diphenyl-[1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide?

The IUPAC name of diphenyl-[1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide (CID 42625943) is diphenyl-[1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide.

What is the SMILES notation for diphenyl-[1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide?

The canonical SMILES for diphenyl-[1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide is OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCCCc3ccccc3)(CC1)CC2.[Br-].

What is the InChIKey of diphenyl-[1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide?

The InChIKey is TUOUSRXPEXGSJA-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H36NO.BrH/c32-30(27-15-6-2-7-16-27,28-17-8-3-9-18-28)29-19-23-31(24-20-29,25-21-29)22-11-10-14-26-12-4-1-5-13-26;/h1-9,12-13,15-18,32H,10-11,14,19-25H2;1H/q+1;/p-1.

What are the key properties of diphenyl-[1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide?

diphenyl-[1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide has a molecular weight of 506.53 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for diphenyl-[1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide is sourced from PubChem (CID 42625943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).