spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2,2-diphenyl-2-(2-trimethylsilylethoxymethoxy)acetate chloride

C31H44ClNO4Si — CID 172567555

About spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2,2-diphenyl-2-(2-trimethylsilylethoxymethoxy)acetate chloride

spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2,2-diphenyl-2-(2-trimethylsilylethoxymethoxy)acetate chloride (PubChem CID 172567555) has the molecular formula C31H44ClNO4Si and a molecular weight of 558.24 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-trimethylsilylethoxymethoxy)acetate chloride.

Molecular Properties

• Compound Name: spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2,2-diphenyl-2-(2-trimethylsilylethoxymethoxy)acetate chloride
• PubChem CID: 172567555
• Molecular Formula: C31H44ClNO4Si
• Molecular Weight: 558.24 g/mol
• Exact Mass: 557.27
• IUPAC Name: spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2,2-diphenyl-2-(2-trimethylsilylethoxymethoxy)acetate chloride
• SMILES: C[Si](C)(C)CCOCOC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1.[Cl-]
• InChI: InChI=1S/C31H44NO4Si.ClH/c1-37(2,3)21-20-34-24-35-31(25-12-6-4-7-13-25,26-14-8-5-9-15-26)30(33)36-29-22-27-16-17-28(23-29)32(27)18-10-11-19-32;/h4-9,12-15,27-29H,10-11,16-24H2,1-3H3;1H/q+1;/p-1
• InChIKey: JCTKAMRGTRXGNO-UHFFFAOYSA-M
• XLogP: 3.11
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.24
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-trimethylsilylethoxymethoxy)acetate chloride?

The IUPAC name of spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2,2-diphenyl-2-(2-trimethylsilylethoxymethoxy)acetate chloride (CID 172567555) is spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2,2-diphenyl-2-(2-trimethylsilylethoxymethoxy)acetate chloride.

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-trimethylsilylethoxymethoxy)acetate chloride?

The canonical SMILES for spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2,2-diphenyl-2-(2-trimethylsilylethoxymethoxy)acetate chloride is C[Si](C)(C)CCOCOC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1.[Cl-].

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

The InChIKey is JCTKAMRGTRXGNO-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H44NO4Si.ClH/c1-37(2,3)21-20-34-24-35-31(25-12-6-4-7-13-25,26-14-8-5-9-15-26)30(33)36-29-22-27-16-17-28(23-29)32(27)18-10-11-19-32;/h4-9,12-15,27-29H,10-11,16-24H2,1-3H3;1H/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-trimethylsilylethoxymethoxy)acetate chloride?

spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2,2-diphenyl-2-(2-trimethylsilylethoxymethoxy)acetate chloride has a molecular weight of 558.24 g/mol, XLogP of 3.11, 10 rotatable bonds, 0 hydrogen bond donors, and 4 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-trimethylsilylethoxymethoxy)acetate chloride is sourced from PubChem (CID 172567555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).