4-oxo-4-[1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)ethoxy]butanoic acid

C31H38NO7+ — CID 172566937

About 4-oxo-4-[1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)ethoxy]butanoic acid

4-oxo-4-[1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)ethoxy]butanoic acid (PubChem CID 172566937) has the molecular formula C31H38NO7+ and a molecular weight of 536.65 g/mol. Its IUPAC name is 4-oxo-4-[1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)ethoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-oxo-4-[1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)ethoxy]butanoic acid
• PubChem CID: 172566937
• Molecular Formula: C31H38NO7+
• Molecular Weight: 536.65 g/mol
• Exact Mass: 536.26
• IUPAC Name: 4-oxo-4-[1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)ethoxy]butanoic acid
• SMILES: CC(OC(=O)CCC(=O)O)OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H37NO7/c1-22(37-29(35)17-16-28(33)34)39-31(23-10-4-2-5-11-23,24-12-6-3-7-13-24)30(36)38-27-20-25-14-15-26(21-27)32(25)18-8-9-19-32/h2-7,10-13,22,25-27H,8-9,14-21H2,1H3/p+1
• InChIKey: KHGSCQWXPDQPST-UHFFFAOYSA-O
• XLogP: 4.55
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.65
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 4-oxo-4-[1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)ethoxy]butanoic acid?

The IUPAC name of 4-oxo-4-[1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)ethoxy]butanoic acid (CID 172566937) is 4-oxo-4-[1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)ethoxy]butanoic acid.

What is the SMILES notation for 4-oxo-4-[1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)ethoxy]butanoic acid?

The canonical SMILES for 4-oxo-4-[1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)ethoxy]butanoic acid is CC(OC(=O)CCC(=O)O)OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1.

What is the InChIKey of 4-oxo-4-[1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)ethoxy]butanoic acid?

The InChIKey is KHGSCQWXPDQPST-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H37NO7/c1-22(37-29(35)17-16-28(33)34)39-31(23-10-4-2-5-11-23,24-12-6-3-7-13-24)30(36)38-27-20-25-14-15-26(21-27)32(25)18-8-9-19-32/h2-7,10-13,22,25-27H,8-9,14-21H2,1H3/p+1.

What are the key properties of 4-oxo-4-[1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)ethoxy]butanoic acid?

4-oxo-4-[1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)ethoxy]butanoic acid has a molecular weight of 536.65 g/mol, XLogP of 4.55, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-oxo-4-[1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)ethoxy]butanoic acid is sourced from PubChem (CID 172566937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).