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

C35H49ClNO3+ — CID 172567456

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

spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-(1-chlorodecoxy)-2,2-diphenylacetate (PubChem CID 172567456) has the molecular formula C35H49ClNO3+ and a molecular weight of 567.23 g/mol. Its IUPAC name is spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-(1-chlorodecoxy)-2,2-diphenylacetate.

Molecular Properties

• Compound Name: spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-(1-chlorodecoxy)-2,2-diphenylacetate
• PubChem CID: 172567456
• Molecular Formula: C35H49ClNO3+
• Molecular Weight: 567.23 g/mol
• Exact Mass: 566.34
• IUPAC Name: spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-(1-chlorodecoxy)-2,2-diphenylacetate
• SMILES: CCCCCCCCCC(Cl)OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H49ClNO3/c1-2-3-4-5-6-7-14-21-33(36)40-35(28-17-10-8-11-18-28,29-19-12-9-13-20-29)34(38)39-32-26-30-22-23-31(27-32)37(30)24-15-16-25-37/h8-13,17-20,30-33H,2-7,14-16,21-27H2,1H3/q+1
• InChIKey: ZAECAZDDQCPZAQ-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.23
LogP ≤ 5	8.50
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-chlorodecoxy)-2,2-diphenylacetate?

The IUPAC name of spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-(1-chlorodecoxy)-2,2-diphenylacetate (CID 172567456) is spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-(1-chlorodecoxy)-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-chlorodecoxy)-2,2-diphenylacetate?

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

The InChIKey is ZAECAZDDQCPZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49ClNO3/c1-2-3-4-5-6-7-14-21-33(36)40-35(28-17-10-8-11-18-28,29-19-12-9-13-20-29)34(38)39-32-26-30-22-23-31(27-32)37(30)24-15-16-25-37/h8-13,17-20,30-33H,2-7,14-16,21-27H2,1H3/q+1.

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

spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-(1-chlorodecoxy)-2,2-diphenylacetate has a molecular weight of 567.23 g/mol, XLogP of 8.50, 14 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-chlorodecoxy)-2,2-diphenylacetate is sourced from PubChem (CID 172567456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).