[(2R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 9,10-dihydroanthracene-9-carboxylate bromide

C31H34BrNO3 — CID 159400750

About [(2R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 9,10-dihydroanthracene-9-carboxylate bromide

[(2R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 9,10-dihydroanthracene-9-carboxylate bromide (PubChem CID 159400750) has the molecular formula C31H34BrNO3 and a molecular weight of 548.52 g/mol. Its IUPAC name is [(2R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 9,10-dihydroanthracene-9-carboxylate bromide.

Molecular Properties

• Compound Name: [(2R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 9,10-dihydroanthracene-9-carboxylate bromide
• PubChem CID: 159400750
• Molecular Formula: C31H34BrNO3
• Molecular Weight: 548.52 g/mol
• Exact Mass: 547.17
• IUPAC Name: [(2R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 9,10-dihydroanthracene-9-carboxylate bromide
• SMILES: O=C(O[C@@H]1CC2CC[N+]1(CCCOc1ccccc1)CC2)C1c2ccccc2Cc2ccccc21.[Br-]
• InChI: InChI=1S/C31H34NO3.BrH/c33-31(30-27-13-6-4-9-24(27)22-25-10-5-7-14-28(25)30)35-29-21-23-15-18-32(29,19-16-23)17-8-20-34-26-11-2-1-3-12-26;/h1-7,9-14,23,29-30H,8,15-22H2;1H/q+1;/p-1/t23?,29-,32?;/m1./s1
• InChIKey: LNHQJIPBQQSVHD-IGARGKKFSA-M
• XLogP: 2.70
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.52
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 [(2R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 9,10-dihydroanthracene-9-carboxylate bromide?

The IUPAC name of [(2R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 9,10-dihydroanthracene-9-carboxylate bromide (CID 159400750) is [(2R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 9,10-dihydroanthracene-9-carboxylate bromide.

What is the SMILES notation for [(2R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 9,10-dihydroanthracene-9-carboxylate bromide?

The canonical SMILES for [(2R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 9,10-dihydroanthracene-9-carboxylate bromide is O=C(O[C@@H]1CC2CC[N+]1(CCCOc1ccccc1)CC2)C1c2ccccc2Cc2ccccc21.[Br-].

What is the InChIKey of [(2R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 9,10-dihydroanthracene-9-carboxylate bromide?

The InChIKey is LNHQJIPBQQSVHD-IGARGKKFSA-M. The full InChI is InChI=1S/C31H34NO3.BrH/c33-31(30-27-13-6-4-9-24(27)22-25-10-5-7-14-28(25)30)35-29-21-23-15-18-32(29,19-16-23)17-8-20-34-26-11-2-1-3-12-26;/h1-7,9-14,23,29-30H,8,15-22H2;1H/q+1;/p-1/t23?,29-,32?;/m1./s1.

What are the key properties of [(2R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 9,10-dihydroanthracene-9-carboxylate bromide?

[(2R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 9,10-dihydroanthracene-9-carboxylate bromide has a molecular weight of 548.52 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 9,10-dihydroanthracene-9-carboxylate bromide is sourced from PubChem (CID 159400750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).