dinaphthalen-2-yl-[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol

C37H38NO2+ — CID 11606880

About dinaphthalen-2-yl-[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol

dinaphthalen-2-yl-[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol (PubChem CID 11606880) has the molecular formula C37H38NO2+ and a molecular weight of 528.72 g/mol. Its IUPAC name is dinaphthalen-2-yl-[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol.

Molecular Properties

• Compound Name: dinaphthalen-2-yl-[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol
• PubChem CID: 11606880
• Molecular Formula: C37H38NO2+
• Molecular Weight: 528.72 g/mol
• Exact Mass: 528.29
• IUPAC Name: dinaphthalen-2-yl-[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol
• SMILES: OC(c1ccc2ccccc2c1)(c1ccc2ccccc2c1)C12CC[N+](CCCOc3ccccc3)(CC1)CC2
• InChI: InChI=1S/C37H38NO2/c39-37(33-17-15-29-9-4-6-11-31(29)27-33,34-18-16-30-10-5-7-12-32(30)28-34)36-19-23-38(24-20-36,25-21-36)22-8-26-40-35-13-2-1-3-14-35/h1-7,9-18,27-28,39H,8,19-26H2/q+1
• InChIKey: FYVUTTNALVHODH-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.72
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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 dinaphthalen-2-yl-[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol?

The IUPAC name of dinaphthalen-2-yl-[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol (CID 11606880) is dinaphthalen-2-yl-[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol.

What is the SMILES notation for dinaphthalen-2-yl-[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol?

The canonical SMILES for dinaphthalen-2-yl-[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol is OC(c1ccc2ccccc2c1)(c1ccc2ccccc2c1)C12CC[N+](CCCOc3ccccc3)(CC1)CC2.

What is the InChIKey of dinaphthalen-2-yl-[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol?

The InChIKey is FYVUTTNALVHODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38NO2/c39-37(33-17-15-29-9-4-6-11-31(29)27-33,34-18-16-30-10-5-7-12-32(30)28-34)36-19-23-38(24-20-36,25-21-36)22-8-26-40-35-13-2-1-3-14-35/h1-7,9-18,27-28,39H,8,19-26H2/q+1.

What are the key properties of dinaphthalen-2-yl-[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol?

dinaphthalen-2-yl-[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol has a molecular weight of 528.72 g/mol, XLogP of 7.70, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for dinaphthalen-2-yl-[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol is sourced from PubChem (CID 11606880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).