[(2R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-bis(4-methylphenyl)acetate

C32H38NO4+ — CID 154068864

About [(2R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-bis(4-methylphenyl)acetate

[(2R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-bis(4-methylphenyl)acetate (PubChem CID 154068864) has the molecular formula C32H38NO4+ and a molecular weight of 500.66 g/mol. Its IUPAC name is [(2R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-bis(4-methylphenyl)acetate.

Molecular Properties

• Compound Name: [(2R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-bis(4-methylphenyl)acetate
• PubChem CID: 154068864
• Molecular Formula: C32H38NO4+
• Molecular Weight: 500.66 g/mol
• Exact Mass: 500.28
• IUPAC Name: [(2R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-bis(4-methylphenyl)acetate
• SMILES: Cc1ccc(C(O)(C(=O)O[C@@H]2CC3CC[N+]2(CCCOc2ccccc2)CC3)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C32H38NO4/c1-24-9-13-27(14-10-24)32(35,28-15-11-25(2)12-16-28)31(34)37-30-23-26-17-20-33(30,21-18-26)19-6-22-36-29-7-4-3-5-8-29/h3-5,7-16,26,30,35H,6,17-23H2,1-2H3/q+1/t26?,30-,33?/m1/s1
• InChIKey: RTVRYZFXXPZMJP-SRCXMTRWSA-N
• XLogP: 5.51
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.66
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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] 2-hydroxy-2,2-bis(4-methylphenyl)acetate?

The IUPAC name of [(2R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-bis(4-methylphenyl)acetate (CID 154068864) is [(2R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-bis(4-methylphenyl)acetate.

What is the SMILES notation for [(2R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-bis(4-methylphenyl)acetate?

The canonical SMILES for [(2R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-bis(4-methylphenyl)acetate is Cc1ccc(C(O)(C(=O)O[C@@H]2CC3CC[N+]2(CCCOc2ccccc2)CC3)c2ccc(C)cc2)cc1.

What is the InChIKey of [(2R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-bis(4-methylphenyl)acetate?

The InChIKey is RTVRYZFXXPZMJP-SRCXMTRWSA-N. The full InChI is InChI=1S/C32H38NO4/c1-24-9-13-27(14-10-24)32(35,28-15-11-25(2)12-16-28)31(34)37-30-23-26-17-20-33(30,21-18-26)19-6-22-36-29-7-4-3-5-8-29/h3-5,7-16,26,30,35H,6,17-23H2,1-2H3/q+1/t26?,30-,33?/m1/s1.

What are the key properties of [(2R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-bis(4-methylphenyl)acetate?

[(2R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-bis(4-methylphenyl)acetate has a molecular weight of 500.66 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-bis(4-methylphenyl)acetate is sourced from PubChem (CID 154068864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).