spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[1-(2-morpholin-4-ylethoxycarbonyloxy)ethoxy]-2,2-diphenylacetate

C34H45N2O7+ — CID 172567281

About spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[1-(2-morpholin-4-ylethoxycarbonyloxy)ethoxy]-2,2-diphenylacetate

spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[1-(2-morpholin-4-ylethoxycarbonyloxy)ethoxy]-2,2-diphenylacetate (PubChem CID 172567281) has the molecular formula C34H45N2O7+ and a molecular weight of 593.74 g/mol. Its IUPAC name is spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[1-(2-morpholin-4-ylethoxycarbonyloxy)ethoxy]-2,2-diphenylacetate.

Molecular Properties

• Compound Name: spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[1-(2-morpholin-4-ylethoxycarbonyloxy)ethoxy]-2,2-diphenylacetate
• PubChem CID: 172567281
• Molecular Formula: C34H45N2O7+
• Molecular Weight: 593.74 g/mol
• Exact Mass: 593.32
• IUPAC Name: spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[1-(2-morpholin-4-ylethoxycarbonyloxy)ethoxy]-2,2-diphenylacetate
• SMILES: CC(OC(=O)OCCN1CCOCC1)OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C34H45N2O7/c1-26(41-33(38)40-23-18-35-16-21-39-22-17-35)43-34(27-10-4-2-5-11-27,28-12-6-3-7-13-28)32(37)42-31-24-29-14-15-30(25-31)36(29)19-8-9-20-36/h2-7,10-13,26,29-31H,8-9,14-25H2,1H3/q+1
• InChIKey: SXMXVZXMLXMPNJ-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 83.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.74
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[1-(2-morpholin-4-ylethoxycarbonyloxy)ethoxy]-2,2-diphenylacetate?

The IUPAC name of spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[1-(2-morpholin-4-ylethoxycarbonyloxy)ethoxy]-2,2-diphenylacetate (CID 172567281) is spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[1-(2-morpholin-4-ylethoxycarbonyloxy)ethoxy]-2,2-diphenylacetate.

What is the SMILES notation for spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[1-(2-morpholin-4-ylethoxycarbonyloxy)ethoxy]-2,2-diphenylacetate?

The canonical SMILES for spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[1-(2-morpholin-4-ylethoxycarbonyloxy)ethoxy]-2,2-diphenylacetate is CC(OC(=O)OCCN1CCOCC1)OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1.

What is the InChIKey of spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[1-(2-morpholin-4-ylethoxycarbonyloxy)ethoxy]-2,2-diphenylacetate?

The InChIKey is SXMXVZXMLXMPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N2O7/c1-26(41-33(38)40-23-18-35-16-21-39-22-17-35)43-34(27-10-4-2-5-11-27,28-12-6-3-7-13-28)32(37)42-31-24-29-14-15-30(25-31)36(29)19-8-9-20-36/h2-7,10-13,26,29-31H,8-9,14-25H2,1H3/q+1.

What are the key properties of spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[1-(2-morpholin-4-ylethoxycarbonyloxy)ethoxy]-2,2-diphenylacetate?

spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[1-(2-morpholin-4-ylethoxycarbonyloxy)ethoxy]-2,2-diphenylacetate has a molecular weight of 593.74 g/mol, XLogP of 4.63, 10 rotatable bonds, 0 hydrogen bond donors, and 8 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-[1-(2-morpholin-4-ylethoxycarbonyloxy)ethoxy]-2,2-diphenylacetate is sourced from PubChem (CID 172567281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).