[2-methyl-1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)propyl] propanoate

C32H42NO5+ — CID 172566592

About [2-methyl-1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)propyl] propanoate

[2-methyl-1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)propyl] propanoate (PubChem CID 172566592) has the molecular formula C32H42NO5+ and a molecular weight of 520.69 g/mol. Its IUPAC name is [2-methyl-1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)propyl] propanoate.

Molecular Properties

• Compound Name: [2-methyl-1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)propyl] propanoate
• PubChem CID: 172566592
• Molecular Formula: C32H42NO5+
• Molecular Weight: 520.69 g/mol
• Exact Mass: 520.31
• IUPAC Name: [2-methyl-1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)propyl] propanoate
• SMILES: CCC(=O)OC(OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1)C(C)C
• InChI: InChI=1S/C32H42NO5/c1-4-29(34)37-30(23(2)3)38-32(24-13-7-5-8-14-24,25-15-9-6-10-16-25)31(35)36-28-21-26-17-18-27(22-28)33(26)19-11-12-20-33/h5-10,13-16,23,26-28,30H,4,11-12,17-22H2,1-3H3/q+1
• InChIKey: JJHDKEWBKXEICA-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.69
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)propyl] propanoate?

The IUPAC name of [2-methyl-1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)propyl] propanoate (CID 172566592) is [2-methyl-1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)propyl] propanoate.

What is the SMILES notation for [2-methyl-1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)propyl] propanoate?

The canonical SMILES for [2-methyl-1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)propyl] propanoate is CCC(=O)OC(OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1)C(C)C.

What is the InChIKey of [2-methyl-1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)propyl] propanoate?

The InChIKey is JJHDKEWBKXEICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42NO5/c1-4-29(34)37-30(23(2)3)38-32(24-13-7-5-8-14-24,25-15-9-6-10-16-25)31(35)36-28-21-26-17-18-27(22-28)33(26)19-11-12-20-33/h5-10,13-16,23,26-28,30H,4,11-12,17-22H2,1-3H3/q+1.

What are the key properties of [2-methyl-1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)propyl] propanoate?

[2-methyl-1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)propyl] propanoate has a molecular weight of 520.69 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)propyl] propanoate is sourced from PubChem (CID 172566592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).