spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-(1-chlorohexoxy)-2,2-diphenylacetate

C31H41ClNO3+ — CID 177226479

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

spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-(1-chlorohexoxy)-2,2-diphenylacetate (PubChem CID 177226479) has the molecular formula C31H41ClNO3+ and a molecular weight of 511.13 g/mol. Its IUPAC name is spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-(1-chlorohexoxy)-2,2-diphenylacetate.

Molecular Properties

• Compound Name: spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-(1-chlorohexoxy)-2,2-diphenylacetate
• PubChem CID: 177226479
• Molecular Formula: C31H41ClNO3+
• Molecular Weight: 511.13 g/mol
• Exact Mass: 510.28
• IUPAC Name: spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-(1-chlorohexoxy)-2,2-diphenylacetate
• SMILES: CCCCCC(Cl)OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H41ClNO3/c1-2-3-6-17-29(32)36-31(24-13-7-4-8-14-24,25-15-9-5-10-16-25)30(34)35-28-22-26-18-19-27(23-28)33(26)20-11-12-21-33/h4-5,7-10,13-16,26-29H,2-3,6,11-12,17-23H2,1H3/q+1
• InChIKey: ACRAFDLEQISLSS-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.13
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-chlorohexoxy)-2,2-diphenylacetate?

The IUPAC name of spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-(1-chlorohexoxy)-2,2-diphenylacetate (CID 177226479) is spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-(1-chlorohexoxy)-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-chlorohexoxy)-2,2-diphenylacetate?

The canonical SMILES for spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-(1-chlorohexoxy)-2,2-diphenylacetate is CCCCCC(Cl)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-chlorohexoxy)-2,2-diphenylacetate?

The InChIKey is ACRAFDLEQISLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClNO3/c1-2-3-6-17-29(32)36-31(24-13-7-4-8-14-24,25-15-9-5-10-16-25)30(34)35-28-22-26-18-19-27(23-28)33(26)20-11-12-21-33/h4-5,7-10,13-16,26-29H,2-3,6,11-12,17-23H2,1H3/q+1.

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

spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-(1-chlorohexoxy)-2,2-diphenylacetate has a molecular weight of 511.13 g/mol, XLogP of 6.94, 10 rotatable bonds, 0 hydrogen bond donors, and 3 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-chlorohexoxy)-2,2-diphenylacetate is sourced from PubChem (CID 177226479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).