2-[[1-[3-(naphthalene-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1,1-diphenylethanolate

C35H36N2O4 — CID 11203630

About 2-[[1-[3-(naphthalene-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1,1-diphenylethanolate

2-[[1-[3-(naphthalene-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1,1-diphenylethanolate (PubChem CID 11203630) has the molecular formula C35H36N2O4 and a molecular weight of 548.68 g/mol. Its IUPAC name is 2-[[1-[3-(naphthalene-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1,1-diphenylethanolate.

Molecular Properties

• Compound Name: 2-[[1-[3-(naphthalene-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1,1-diphenylethanolate
• PubChem CID: 11203630
• Molecular Formula: C35H36N2O4
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.27
• IUPAC Name: 2-[[1-[3-(naphthalene-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1,1-diphenylethanolate
• SMILES: O=C(NCCC[N+]12CCC(CC1)C(OC(=O)C([O-])(c1ccccc1)c1ccccc1)C2)c1ccc2ccccc2c1
• InChI: InChI=1S/C35H36N2O4/c38-33(29-17-16-26-10-7-8-11-28(26)24-29)36-20-9-21-37-22-18-27(19-23-37)32(25-37)41-34(39)35(40,30-12-3-1-4-13-30)31-14-5-2-6-15-31/h1-8,10-17,24,27,32H,9,18-23,25H2,(H,36,38)
• InChIKey: SZVIHJPUIBONTO-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 78.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(naphthalene-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1,1-diphenylethanolate?

The IUPAC name of 2-[[1-[3-(naphthalene-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1,1-diphenylethanolate (CID 11203630) is 2-[[1-[3-(naphthalene-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1,1-diphenylethanolate.

What is the SMILES notation for 2-[[1-[3-(naphthalene-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1,1-diphenylethanolate?

The canonical SMILES for 2-[[1-[3-(naphthalene-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1,1-diphenylethanolate is O=C(NCCC[N+]12CCC(CC1)C(OC(=O)C([O-])(c1ccccc1)c1ccccc1)C2)c1ccc2ccccc2c1.

What is the InChIKey of 2-[[1-[3-(naphthalene-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1,1-diphenylethanolate?

The InChIKey is SZVIHJPUIBONTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O4/c38-33(29-17-16-26-10-7-8-11-28(26)24-29)36-20-9-21-37-22-18-27(19-23-37)32(25-37)41-34(39)35(40,30-12-3-1-4-13-30)31-14-5-2-6-15-31/h1-8,10-17,24,27,32H,9,18-23,25H2,(H,36,38).

What are the key properties of 2-[[1-[3-(naphthalene-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1,1-diphenylethanolate?

2-[[1-[3-(naphthalene-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1,1-diphenylethanolate has a molecular weight of 548.68 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[3-(naphthalene-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1,1-diphenylethanolate is sourced from PubChem (CID 11203630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).