[cyclobutyl-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] 3-methylbutanoate formate

C36H47NO7 — CID 172566758

About [cyclobutyl-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] 3-methylbutanoate formate

[cyclobutyl-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] 3-methylbutanoate formate (PubChem CID 172566758) has the molecular formula C36H47NO7 and a molecular weight of 605.77 g/mol. Its IUPAC name is [cyclobutyl-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] 3-methylbutanoate formate.

Molecular Properties

• Compound Name: [cyclobutyl-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] 3-methylbutanoate formate
• PubChem CID: 172566758
• Molecular Formula: C36H47NO7
• Molecular Weight: 605.77 g/mol
• Exact Mass: 605.34
• IUPAC Name: [cyclobutyl-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] 3-methylbutanoate formate
• SMILES: CC(C)CC(=O)OC(OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1)C1CCC1.O=C[O-]
• InChI: InChI=1S/C35H46NO5.CH2O2/c1-25(2)22-32(37)40-33(26-12-11-13-26)41-35(27-14-5-3-6-15-27,28-16-7-4-8-17-28)34(38)39-31-23-29-18-19-30(24-31)36(29)20-9-10-21-36;2-1-3/h3-8,14-17,25-26,29-31,33H,9-13,18-24H2,1-2H3;1H,(H,2,3)/q+1;/p-1
• InChIKey: FCMGDXOGADCABE-UHFFFAOYSA-M
• XLogP: 4.88
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.77
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 [cyclobutyl-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] 3-methylbutanoate formate?

The IUPAC name of [cyclobutyl-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] 3-methylbutanoate formate (CID 172566758) is [cyclobutyl-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] 3-methylbutanoate formate.

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

The canonical SMILES for [cyclobutyl-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] 3-methylbutanoate formate is CC(C)CC(=O)OC(OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1)C1CCC1.O=C[O-].

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

The InChIKey is FCMGDXOGADCABE-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H46NO5.CH2O2/c1-25(2)22-32(37)40-33(26-12-11-13-26)41-35(27-14-5-3-6-15-27,28-16-7-4-8-17-28)34(38)39-31-23-29-18-19-30(24-31)36(29)20-9-10-21-36;2-1-3/h3-8,14-17,25-26,29-31,33H,9-13,18-24H2,1-2H3;1H,(H,2,3)/q+1;/p-1.

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

[cyclobutyl-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] 3-methylbutanoate formate has a molecular weight of 605.77 g/mol, XLogP of 4.88, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [cyclobutyl-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] 3-methylbutanoate formate is sourced from PubChem (CID 172566758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).