1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)propyl decanoate formate

C39H55NO7 — CID 172567397

About 1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)propyl decanoate formate

1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)propyl decanoate formate (PubChem CID 172567397) has the molecular formula C39H55NO7 and a molecular weight of 649.87 g/mol. Its IUPAC name is 1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)propyl decanoate formate.

Molecular Properties

• Compound Name: 1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)propyl decanoate formate
• PubChem CID: 172567397
• Molecular Formula: C39H55NO7
• Molecular Weight: 649.87 g/mol
• Exact Mass: 649.40
• IUPAC Name: 1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)propyl decanoate formate
• SMILES: CCCCCCCCCC(=O)OC(CC)OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1.O=C[O-]
• InChI: InChI=1S/C38H54NO5.CH2O2/c1-3-5-6-7-8-9-16-23-35(40)43-36(4-2)44-38(30-19-12-10-13-20-30,31-21-14-11-15-22-31)37(41)42-34-28-32-24-25-33(29-34)39(32)26-17-18-27-39;2-1-3/h10-15,19-22,32-34,36H,3-9,16-18,23-29H2,1-2H3;1H,(H,2,3)/q+1;/p-1
• InChIKey: DDNSZPWFPKVAHJ-UHFFFAOYSA-M
• XLogP: 6.58
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.87
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)propyl decanoate formate?

The IUPAC name of 1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)propyl decanoate formate (CID 172567397) is 1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)propyl decanoate formate.

What is the SMILES notation for 1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)propyl decanoate formate?

The canonical SMILES for 1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)propyl decanoate formate is CCCCCCCCCC(=O)OC(CC)OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1.O=C[O-].

What is the InChIKey of 1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)propyl decanoate formate?

The InChIKey is DDNSZPWFPKVAHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H54NO5.CH2O2/c1-3-5-6-7-8-9-16-23-35(40)43-36(4-2)44-38(30-19-12-10-13-20-30,31-21-14-11-15-22-31)37(41)42-34-28-32-24-25-33(29-34)39(32)26-17-18-27-39;2-1-3/h10-15,19-22,32-34,36H,3-9,16-18,23-29H2,1-2H3;1H,(H,2,3)/q+1;/p-1.

What are the key properties of 1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)propyl decanoate formate?

1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)propyl decanoate formate has a molecular weight of 649.87 g/mol, XLogP of 6.58, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)propyl decanoate formate is sourced from PubChem (CID 172567397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).