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

C32H41ClNO3+ — CID 172567314

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

spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[chloro(cyclohexyl)methoxy]-2,2-diphenylacetate (PubChem CID 172567314) has the molecular formula C32H41ClNO3+ and a molecular weight of 523.14 g/mol. Its IUPAC name is spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[chloro(cyclohexyl)methoxy]-2,2-diphenylacetate.

Molecular Properties

• Compound Name: spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[chloro(cyclohexyl)methoxy]-2,2-diphenylacetate
• PubChem CID: 172567314
• Molecular Formula: C32H41ClNO3+
• Molecular Weight: 523.14 g/mol
• Exact Mass: 522.28
• IUPAC Name: spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[chloro(cyclohexyl)methoxy]-2,2-diphenylacetate
• SMILES: O=C(OC1CC2CCC(C1)[N+]21CCCC1)C(OC(Cl)C1CCCCC1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H41ClNO3/c33-30(24-12-4-1-5-13-24)37-32(25-14-6-2-7-15-25,26-16-8-3-9-17-26)31(35)36-29-22-27-18-19-28(23-29)34(27)20-10-11-21-34/h2-3,6-9,14-17,24,27-30H,1,4-5,10-13,18-23H2/q+1
• InChIKey: HLCJOZZNNYQGRQ-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.14
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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-[chloro(cyclohexyl)methoxy]-2,2-diphenylacetate?

The IUPAC name of spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[chloro(cyclohexyl)methoxy]-2,2-diphenylacetate (CID 172567314) is spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[chloro(cyclohexyl)methoxy]-2,2-diphenylacetate.

What is the SMILES notation for spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[chloro(cyclohexyl)methoxy]-2,2-diphenylacetate?

The canonical SMILES for spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[chloro(cyclohexyl)methoxy]-2,2-diphenylacetate is O=C(OC1CC2CCC(C1)[N+]21CCCC1)C(OC(Cl)C1CCCCC1)(c1ccccc1)c1ccccc1.

What is the InChIKey of spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[chloro(cyclohexyl)methoxy]-2,2-diphenylacetate?

The InChIKey is HLCJOZZNNYQGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41ClNO3/c33-30(24-12-4-1-5-13-24)37-32(25-14-6-2-7-15-25,26-16-8-3-9-17-26)31(35)36-29-22-27-18-19-28(23-29)34(27)20-10-11-21-34/h2-3,6-9,14-17,24,27-30H,1,4-5,10-13,18-23H2/q+1.

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

spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[chloro(cyclohexyl)methoxy]-2,2-diphenylacetate has a molecular weight of 523.14 g/mol, XLogP of 6.94, 7 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-[chloro(cyclohexyl)methoxy]-2,2-diphenylacetate is sourced from PubChem (CID 172567314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).