spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2,2-diphenyl-2-[2-phenyl-1-(2-phenylethylsulfanyl)ethoxy]acetate formate

C42H47NO5S — CID 172566953

About spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2,2-diphenyl-2-[2-phenyl-1-(2-phenylethylsulfanyl)ethoxy]acetate formate

spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2,2-diphenyl-2-[2-phenyl-1-(2-phenylethylsulfanyl)ethoxy]acetate formate (PubChem CID 172566953) has the molecular formula C42H47NO5S and a molecular weight of 677.91 g/mol. Its IUPAC name is spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2,2-diphenyl-2-[2-phenyl-1-(2-phenylethylsulfanyl)ethoxy]acetate formate.

Molecular Properties

• Compound Name: spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2,2-diphenyl-2-[2-phenyl-1-(2-phenylethylsulfanyl)ethoxy]acetate formate
• PubChem CID: 172566953
• Molecular Formula: C42H47NO5S
• Molecular Weight: 677.91 g/mol
• Exact Mass: 677.32
• IUPAC Name: spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2,2-diphenyl-2-[2-phenyl-1-(2-phenylethylsulfanyl)ethoxy]acetate formate
• SMILES: O=C(OC1CC2CCC(C1)[N+]21CCCC1)C(OC(Cc1ccccc1)SCCc1ccccc1)(c1ccccc1)c1ccccc1.O=C[O-]
• InChI: InChI=1S/C41H46NO3S.CH2O2/c43-40(44-38-30-36-23-24-37(31-38)42(36)26-13-14-27-42)41(34-19-9-3-10-20-34,35-21-11-4-12-22-35)45-39(29-33-17-7-2-8-18-33)46-28-25-32-15-5-1-6-16-32;2-1-3/h1-12,15-22,36-39H,13-14,23-31H2;1H,(H,2,3)/q+1;/p-1
• InChIKey: MQUADCJHQXVGPZ-UHFFFAOYSA-M
• XLogP: 6.70
• TPSA: 75.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.91
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2,2-diphenyl-2-[2-phenyl-1-(2-phenylethylsulfanyl)ethoxy]acetate formate?

The IUPAC name of spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2,2-diphenyl-2-[2-phenyl-1-(2-phenylethylsulfanyl)ethoxy]acetate formate (CID 172566953) is spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2,2-diphenyl-2-[2-phenyl-1-(2-phenylethylsulfanyl)ethoxy]acetate formate.

What is the SMILES notation for spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2,2-diphenyl-2-[2-phenyl-1-(2-phenylethylsulfanyl)ethoxy]acetate formate?

The canonical SMILES for spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2,2-diphenyl-2-[2-phenyl-1-(2-phenylethylsulfanyl)ethoxy]acetate formate is O=C(OC1CC2CCC(C1)[N+]21CCCC1)C(OC(Cc1ccccc1)SCCc1ccccc1)(c1ccccc1)c1ccccc1.O=C[O-].

What is the InChIKey of spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2,2-diphenyl-2-[2-phenyl-1-(2-phenylethylsulfanyl)ethoxy]acetate formate?

The InChIKey is MQUADCJHQXVGPZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H46NO3S.CH2O2/c43-40(44-38-30-36-23-24-37(31-38)42(36)26-13-14-27-42)41(34-19-9-3-10-20-34,35-21-11-4-12-22-35)45-39(29-33-17-7-2-8-18-33)46-28-25-32-15-5-1-6-16-32;2-1-3/h1-12,15-22,36-39H,13-14,23-31H2;1H,(H,2,3)/q+1;/p-1.

What are the key properties of spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2,2-diphenyl-2-[2-phenyl-1-(2-phenylethylsulfanyl)ethoxy]acetate formate?

spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2,2-diphenyl-2-[2-phenyl-1-(2-phenylethylsulfanyl)ethoxy]acetate formate has a molecular weight of 677.91 g/mol, XLogP of 6.70, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2,2-diphenyl-2-[2-phenyl-1-(2-phenylethylsulfanyl)ethoxy]acetate formate is sourced from PubChem (CID 172566953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).