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 chloride

C31H38ClNO7 — CID 172566936

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 chloride

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 chloride (PubChem CID 172566936) has the molecular formula C31H38ClNO7 and a molecular weight of 572.10 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 chloride.

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 chloride
• PubChem CID: 172566936
• Molecular Formula: C31H38ClNO7
• Molecular Weight: 572.10 g/mol
• Exact Mass: 571.23
• 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 chloride
• SMILES: CC(OC(=O)CCC(=O)O)OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1.[Cl-]
• InChI: InChI=1S/C31H37NO7.ClH/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;1H
• InChIKey: LXDUPYOFDAXRHA-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.10
LogP ≤ 5	1.55
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 chloride?

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 chloride (CID 172566936) 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 chloride.

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 chloride?

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 chloride is CC(OC(=O)CCC(=O)O)OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1.[Cl-].

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 chloride?

The InChIKey is LXDUPYOFDAXRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO7.ClH/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;1H.

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 chloride?

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 chloride has a molecular weight of 572.10 g/mol, XLogP of 1.55, 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 chloride is sourced from PubChem (CID 172566936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).