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

C36H48NO7+ — CID 177226672

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

1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)carbonyloxyethyl octanoate (PubChem CID 177226672) has the molecular formula C36H48NO7+ and a molecular weight of 606.78 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 octanoate.

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 octanoate
• PubChem CID: 177226672
• Molecular Formula: C36H48NO7+
• Molecular Weight: 606.78 g/mol
• Exact Mass: 606.34
• IUPAC Name: 1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)carbonyloxyethyl octanoate
• SMILES: CCCCCCCC(=O)OC(C)OC(=O)OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C36H48NO7/c1-3-4-5-6-13-20-33(38)41-27(2)42-35(40)44-36(28-16-9-7-10-17-28,29-18-11-8-12-19-29)34(39)43-32-25-30-21-22-31(26-32)37(30)23-14-15-24-37/h7-12,16-19,27,30-32H,3-6,13-15,20-26H2,1-2H3/q+1
• InChIKey: KFBSQCQVDFRPIR-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.78
LogP ≤ 5	7.18
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': 'Aliphatic_long_chain', '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 octanoate?

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 octanoate (CID 177226672) is 1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)carbonyloxyethyl octanoate.

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 octanoate?

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 octanoate is CCCCCCCC(=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 octanoate?

The InChIKey is KFBSQCQVDFRPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48NO7/c1-3-4-5-6-13-20-33(38)41-27(2)42-35(40)44-36(28-16-9-7-10-17-28,29-18-11-8-12-19-29)34(39)43-32-25-30-21-22-31(26-32)37(30)23-14-15-24-37/h7-12,16-19,27,30-32H,3-6,13-15,20-26H2,1-2H3/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 octanoate?

1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)carbonyloxyethyl octanoate has a molecular weight of 606.78 g/mol, XLogP of 7.18, 13 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 octanoate is sourced from PubChem (CID 177226672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).