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

C35H52ClNO4Si — CID 172567040

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

spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2,2-diphenyl-2-[tri(propan-2-yl)silyloxymethoxy]acetate chloride (PubChem CID 172567040) has the molecular formula C35H52ClNO4Si and a molecular weight of 614.34 g/mol. Its IUPAC name is spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2,2-diphenyl-2-[tri(propan-2-yl)silyloxymethoxy]acetate chloride.

Molecular Properties

• Compound Name: spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2,2-diphenyl-2-[tri(propan-2-yl)silyloxymethoxy]acetate chloride
• PubChem CID: 172567040
• Molecular Formula: C35H52ClNO4Si
• Molecular Weight: 614.34 g/mol
• Exact Mass: 613.34
• IUPAC Name: spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2,2-diphenyl-2-[tri(propan-2-yl)silyloxymethoxy]acetate chloride
• SMILES: CC(C)[Si](OCOC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1)(C(C)C)C(C)C.[Cl-]
• InChI: InChI=1S/C35H52NO4Si.ClH/c1-26(2)41(27(3)4,28(5)6)39-25-38-35(29-15-9-7-10-16-29,30-17-11-8-12-18-30)34(37)40-33-23-31-19-20-32(24-33)36(31)21-13-14-22-36;/h7-12,15-18,26-28,31-33H,13-14,19-25H2,1-6H3;1H/q+1;/p-1
• InChIKey: NCARJJBGFINWHP-UHFFFAOYSA-M
• XLogP: 4.95
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.34
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-[tri(propan-2-yl)silyloxymethoxy]acetate chloride?

The IUPAC name of spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2,2-diphenyl-2-[tri(propan-2-yl)silyloxymethoxy]acetate chloride (CID 172567040) is spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2,2-diphenyl-2-[tri(propan-2-yl)silyloxymethoxy]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-[tri(propan-2-yl)silyloxymethoxy]acetate chloride?

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

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

The InChIKey is NCARJJBGFINWHP-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H52NO4Si.ClH/c1-26(2)41(27(3)4,28(5)6)39-25-38-35(29-15-9-7-10-16-29,30-17-11-8-12-18-30)34(37)40-33-23-31-19-20-32(24-33)36(31)21-13-14-22-36;/h7-12,15-18,26-28,31-33H,13-14,19-25H2,1-6H3;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-[tri(propan-2-yl)silyloxymethoxy]acetate chloride?

spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2,2-diphenyl-2-[tri(propan-2-yl)silyloxymethoxy]acetate chloride has a molecular weight of 614.34 g/mol, XLogP of 4.95, 11 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-[tri(propan-2-yl)silyloxymethoxy]acetate chloride is sourced from PubChem (CID 172567040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).