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

C39H54NO3S+ — CID 172566684

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

spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[cyclohexyl(cyclohexylmethylsulfanyl)methoxy]-2,2-diphenylacetate (PubChem CID 172566684) has the molecular formula C39H54NO3S+ and a molecular weight of 616.93 g/mol. Its IUPAC name is spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[cyclohexyl(cyclohexylmethylsulfanyl)methoxy]-2,2-diphenylacetate.

Molecular Properties

• Compound Name: spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[cyclohexyl(cyclohexylmethylsulfanyl)methoxy]-2,2-diphenylacetate
• PubChem CID: 172566684
• Molecular Formula: C39H54NO3S+
• Molecular Weight: 616.93 g/mol
• Exact Mass: 616.38
• IUPAC Name: spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[cyclohexyl(cyclohexylmethylsulfanyl)methoxy]-2,2-diphenylacetate
• SMILES: O=C(OC1CC2CCC(C1)[N+]21CCCC1)C(OC(SCC1CCCCC1)C1CCCCC1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C39H54NO3S/c41-38(42-36-27-34-23-24-35(28-36)40(34)25-13-14-26-40)39(32-19-9-3-10-20-32,33-21-11-4-12-22-33)43-37(31-17-7-2-8-18-31)44-29-30-15-5-1-6-16-30/h3-4,9-12,19-22,30-31,34-37H,1-2,5-8,13-18,23-29H2/q+1
• InChIKey: HCFGHKBXTTYVFL-UHFFFAOYSA-N
• XLogP: 9.01
• TPSA: 35.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.93
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[cyclohexyl(cyclohexylmethylsulfanyl)methoxy]-2,2-diphenylacetate?

The IUPAC name of spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[cyclohexyl(cyclohexylmethylsulfanyl)methoxy]-2,2-diphenylacetate (CID 172566684) is spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[cyclohexyl(cyclohexylmethylsulfanyl)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-[cyclohexyl(cyclohexylmethylsulfanyl)methoxy]-2,2-diphenylacetate?

The canonical SMILES for spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[cyclohexyl(cyclohexylmethylsulfanyl)methoxy]-2,2-diphenylacetate is O=C(OC1CC2CCC(C1)[N+]21CCCC1)C(OC(SCC1CCCCC1)C1CCCCC1)(c1ccccc1)c1ccccc1.

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

The InChIKey is HCFGHKBXTTYVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54NO3S/c41-38(42-36-27-34-23-24-35(28-36)40(34)25-13-14-26-40)39(32-19-9-3-10-20-32,33-21-11-4-12-22-33)43-37(31-17-7-2-8-18-31)44-29-30-15-5-1-6-16-30/h3-4,9-12,19-22,30-31,34-37H,1-2,5-8,13-18,23-29H2/q+1.

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

spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-[cyclohexyl(cyclohexylmethylsulfanyl)methoxy]-2,2-diphenylacetate has a molecular weight of 616.93 g/mol, XLogP of 9.01, 10 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-[cyclohexyl(cyclohexylmethylsulfanyl)methoxy]-2,2-diphenylacetate is sourced from PubChem (CID 172566684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).