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

C32H40NO7+ — CID 177224815

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

1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)carbonyloxyethyl butanoate (PubChem CID 177224815) has the molecular formula C32H40NO7+ and a molecular weight of 550.67 g/mol. Its IUPAC name is 1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)carbonyloxyethyl butanoate.

Molecular Properties

• Compound Name: 1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)carbonyloxyethyl butanoate
• PubChem CID: 177224815
• Molecular Formula: C32H40NO7+
• Molecular Weight: 550.67 g/mol
• Exact Mass: 550.28
• IUPAC Name: 1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)carbonyloxyethyl butanoate
• SMILES: CCCC(=O)OC(C)OC(=O)OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H40NO7/c1-3-12-29(34)37-23(2)38-31(36)40-32(24-13-6-4-7-14-24,25-15-8-5-9-16-25)30(35)39-28-21-26-17-18-27(22-28)33(26)19-10-11-20-33/h4-9,13-16,23,26-28H,3,10-12,17-22H2,1-2H3/q+1
• InChIKey: NVHHZCUSQLHKLK-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.67
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)carbonyloxyethyl butanoate?

The IUPAC name of 1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)carbonyloxyethyl butanoate (CID 177224815) is 1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)carbonyloxyethyl butanoate.

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

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

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

The InChIKey is NVHHZCUSQLHKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40NO7/c1-3-12-29(34)37-23(2)38-31(36)40-32(24-13-6-4-7-14-24,25-15-8-5-9-16-25)30(35)39-28-21-26-17-18-27(22-28)33(26)19-10-11-20-33/h4-9,13-16,23,26-28H,3,10-12,17-22H2,1-2H3/q+1.

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

1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)carbonyloxyethyl butanoate has a molecular weight of 550.67 g/mol, XLogP of 5.62, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)carbonyloxyethyl butanoate is sourced from PubChem (CID 177224815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).