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

C36H40NO7+ — CID 172567189

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

4-oxo-4-[(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)-phenylmethoxy]butanoic acid (PubChem CID 172567189) has the molecular formula C36H40NO7+ and a molecular weight of 598.72 g/mol. Its IUPAC name is 4-oxo-4-[(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)-phenylmethoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-oxo-4-[(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)-phenylmethoxy]butanoic acid
• PubChem CID: 172567189
• Molecular Formula: C36H40NO7+
• Molecular Weight: 598.72 g/mol
• Exact Mass: 598.28
• IUPAC Name: 4-oxo-4-[(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)-phenylmethoxy]butanoic acid
• SMILES: O=C(O)CCC(=O)OC(OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C36H39NO7/c38-32(39)20-21-33(40)43-34(26-12-4-1-5-13-26)44-36(27-14-6-2-7-15-27,28-16-8-3-9-17-28)35(41)42-31-24-29-18-19-30(25-31)37(29)22-10-11-23-37/h1-9,12-17,29-31,34H,10-11,18-25H2/p+1
• InChIKey: IDLMAAMWXUBIDH-UHFFFAOYSA-O
• XLogP: 5.90
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.72
LogP ≤ 5	5.90
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-[(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)-phenylmethoxy]butanoic acid?

The IUPAC name of 4-oxo-4-[(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)-phenylmethoxy]butanoic acid (CID 172567189) is 4-oxo-4-[(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)-phenylmethoxy]butanoic acid.

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

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

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

The InChIKey is IDLMAAMWXUBIDH-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H39NO7/c38-32(39)20-21-33(40)43-34(26-12-4-1-5-13-26)44-36(27-14-6-2-7-15-27,28-16-8-3-9-17-28)35(41)42-31-24-29-18-19-30(25-31)37(29)22-10-11-23-37/h1-9,12-17,29-31,34H,10-11,18-25H2/p+1.

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

4-oxo-4-[(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)-phenylmethoxy]butanoic acid has a molecular weight of 598.72 g/mol, XLogP of 5.90, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-oxo-4-[(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)-phenylmethoxy]butanoic acid is sourced from PubChem (CID 172567189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).