tert-butyl 3-[2-[(10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl)oxy]-2-oxo-1,1-diphenylethoxy]carbonyloxypropanoate

C34H46NO7+ — CID 177226536

About tert-butyl 3-[2-[(10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl)oxy]-2-oxo-1,1-diphenylethoxy]carbonyloxypropanoate

tert-butyl 3-[2-[(10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl)oxy]-2-oxo-1,1-diphenylethoxy]carbonyloxypropanoate (PubChem CID 177226536) has the molecular formula C34H46NO7+ and a molecular weight of 580.74 g/mol. Its IUPAC name is tert-butyl 3-[2-[(10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl)oxy]-2-oxo-1,1-diphenylethoxy]carbonyloxypropanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[(10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl)oxy]-2-oxo-1,1-diphenylethoxy]carbonyloxypropanoate
• PubChem CID: 177226536
• Molecular Formula: C34H46NO7+
• Molecular Weight: 580.74 g/mol
• Exact Mass: 580.33
• IUPAC Name: tert-butyl 3-[2-[(10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl)oxy]-2-oxo-1,1-diphenylethoxy]carbonyloxypropanoate
• SMILES: CCC1CC(OC(=O)C(OC(=O)OCCC(=O)OC(C)(C)C)(c2ccccc2)c2ccccc2)CC(C)[N+]12CCCC2
• InChI: InChI=1S/C34H46NO7/c1-6-28-24-29(23-25(2)35(28)20-13-14-21-35)40-31(37)34(26-15-9-7-10-16-26,27-17-11-8-12-18-27)42-32(38)39-22-19-30(36)41-33(3,4)5/h7-12,15-18,25,28-29H,6,13-14,19-24H2,1-5H3/q+1
• InChIKey: PPOOOMFRIPFWMJ-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.74
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[(10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl)oxy]-2-oxo-1,1-diphenylethoxy]carbonyloxypropanoate?

The IUPAC name of tert-butyl 3-[2-[(10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl)oxy]-2-oxo-1,1-diphenylethoxy]carbonyloxypropanoate (CID 177226536) is tert-butyl 3-[2-[(10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl)oxy]-2-oxo-1,1-diphenylethoxy]carbonyloxypropanoate.

What is the SMILES notation for tert-butyl 3-[2-[(10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl)oxy]-2-oxo-1,1-diphenylethoxy]carbonyloxypropanoate?

The canonical SMILES for tert-butyl 3-[2-[(10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl)oxy]-2-oxo-1,1-diphenylethoxy]carbonyloxypropanoate is CCC1CC(OC(=O)C(OC(=O)OCCC(=O)OC(C)(C)C)(c2ccccc2)c2ccccc2)CC(C)[N+]12CCCC2.

What is the InChIKey of tert-butyl 3-[2-[(10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl)oxy]-2-oxo-1,1-diphenylethoxy]carbonyloxypropanoate?

The InChIKey is PPOOOMFRIPFWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46NO7/c1-6-28-24-29(23-25(2)35(28)20-13-14-21-35)40-31(37)34(26-15-9-7-10-16-26,27-17-11-8-12-18-27)42-32(38)39-22-19-30(36)41-33(3,4)5/h7-12,15-18,25,28-29H,6,13-14,19-24H2,1-5H3/q+1.

What are the key properties of tert-butyl 3-[2-[(10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl)oxy]-2-oxo-1,1-diphenylethoxy]carbonyloxypropanoate?

tert-butyl 3-[2-[(10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl)oxy]-2-oxo-1,1-diphenylethoxy]carbonyloxypropanoate has a molecular weight of 580.74 g/mol, XLogP of 6.30, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[(10-ethyl-6-methyl-5-azoniaspiro[4.5]decan-8-yl)oxy]-2-oxo-1,1-diphenylethoxy]carbonyloxypropanoate is sourced from PubChem (CID 177226536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).