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

C30H38NO4+ — CID 172567687

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

(2-oxo-1,1-diphenyl-3-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ylpropyl) propyl carbonate (PubChem CID 172567687) has the molecular formula C30H38NO4+ and a molecular weight of 476.64 g/mol. Its IUPAC name is (2-oxo-1,1-diphenyl-3-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ylpropyl) propyl carbonate.

Molecular Properties

• Compound Name: (2-oxo-1,1-diphenyl-3-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ylpropyl) propyl carbonate
• PubChem CID: 172567687
• Molecular Formula: C30H38NO4+
• Molecular Weight: 476.64 g/mol
• Exact Mass: 476.28
• IUPAC Name: (2-oxo-1,1-diphenyl-3-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ylpropyl) propyl carbonate
• SMILES: CCCOC(=O)OC(C(=O)CC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H38NO4/c1-2-19-34-29(33)35-30(24-11-5-3-6-12-24,25-13-7-4-8-14-25)28(32)22-23-20-26-15-16-27(21-23)31(26)17-9-10-18-31/h3-8,11-14,23,26-27H,2,9-10,15-22H2,1H3/q+1
• InChIKey: HPMQYJALAZDDNF-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.64
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,1-diphenyl-3-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ylpropyl) propyl carbonate?

The IUPAC name of (2-oxo-1,1-diphenyl-3-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ylpropyl) propyl carbonate (CID 172567687) is (2-oxo-1,1-diphenyl-3-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ylpropyl) propyl carbonate.

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

The canonical SMILES for (2-oxo-1,1-diphenyl-3-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ylpropyl) propyl carbonate is CCCOC(=O)OC(C(=O)CC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1.

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

The InChIKey is HPMQYJALAZDDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38NO4/c1-2-19-34-29(33)35-30(24-11-5-3-6-12-24,25-13-7-4-8-14-25)28(32)22-23-20-26-15-16-27(21-23)31(26)17-9-10-18-31/h3-8,11-14,23,26-27H,2,9-10,15-22H2,1H3/q+1.

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

(2-oxo-1,1-diphenyl-3-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ylpropyl) propyl carbonate has a molecular weight of 476.64 g/mol, XLogP of 6.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2-oxo-1,1-diphenyl-3-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ylpropyl) propyl carbonate is sourced from PubChem (CID 172567687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).