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

C45H67NO7 — CID 172566640

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

1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)propyl hexadecanoate formate (PubChem CID 172566640) has the molecular formula C45H67NO7 and a molecular weight of 734.03 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 hexadecanoate 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 hexadecanoate formate
• PubChem CID: 172566640
• Molecular Formula: C45H67NO7
• Molecular Weight: 734.03 g/mol
• Exact Mass: 733.49
• IUPAC Name: 1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)propyl hexadecanoate formate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC(CC)OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1.O=C[O-]
• InChI: InChI=1S/C44H66NO5.CH2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-22-29-41(46)49-42(4-2)50-44(36-25-18-16-19-26-36,37-27-20-17-21-28-37)43(47)48-40-34-38-30-31-39(35-40)45(38)32-23-24-33-45;2-1-3/h16-21,25-28,38-40,42H,3-15,22-24,29-35H2,1-2H3;1H,(H,2,3)/q+1;/p-1
• InChIKey: HURFYWQGOWUDGZ-UHFFFAOYSA-M
• XLogP: 8.92
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.03
LogP ≤ 5	8.92
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 hexadecanoate 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 hexadecanoate formate (CID 172566640) is 1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)propyl hexadecanoate 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 hexadecanoate 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 hexadecanoate formate is CCCCCCCCCCCCCCCC(=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 hexadecanoate formate?

The InChIKey is HURFYWQGOWUDGZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H66NO5.CH2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-22-29-41(46)49-42(4-2)50-44(36-25-18-16-19-26-36,37-27-20-17-21-28-37)43(47)48-40-34-38-30-31-39(35-40)45(38)32-23-24-33-45;2-1-3/h16-21,25-28,38-40,42H,3-15,22-24,29-35H2,1-2H3;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 hexadecanoate formate?

1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)propyl hexadecanoate formate has a molecular weight of 734.03 g/mol, XLogP of 8.92, 22 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 hexadecanoate formate is sourced from PubChem (CID 172566640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).