4-O-(1-methylpyrrolidin-3-yl) 1-O-[(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] butanedioate

C35H45N2O7+ — CID 177224739

About 4-O-(1-methylpyrrolidin-3-yl) 1-O-[(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] butanedioate

4-O-(1-methylpyrrolidin-3-yl) 1-O-[(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] butanedioate (PubChem CID 177224739) has the molecular formula C35H45N2O7+ and a molecular weight of 605.75 g/mol. Its IUPAC name is 4-O-(1-methylpyrrolidin-3-yl) 1-O-[(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] butanedioate.

Molecular Properties

• Compound Name: 4-O-(1-methylpyrrolidin-3-yl) 1-O-[(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] butanedioate
• PubChem CID: 177224739
• Molecular Formula: C35H45N2O7+
• Molecular Weight: 605.75 g/mol
• Exact Mass: 605.32
• IUPAC Name: 4-O-(1-methylpyrrolidin-3-yl) 1-O-[(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] butanedioate
• SMILES: CN1CCC(OC(=O)CCC(=O)OCOC(C(=O)OC2CC3CCC(C2)[N+]32CCCC2)(c2ccccc2)c2ccccc2)C1
• InChI: InChI=1S/C35H45N2O7/c1-36-19-18-30(24-36)43-33(39)17-16-32(38)41-25-42-35(26-10-4-2-5-11-26,27-12-6-3-7-13-27)34(40)44-31-22-28-14-15-29(23-31)37(28)20-8-9-21-37/h2-7,10-13,28-31H,8-9,14-25H2,1H3/q+1
• InChIKey: ZGTHADVSEIKLBS-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 91.37 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.75
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 4-O-(1-methylpyrrolidin-3-yl) 1-O-[(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] butanedioate?

The IUPAC name of 4-O-(1-methylpyrrolidin-3-yl) 1-O-[(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] butanedioate (CID 177224739) is 4-O-(1-methylpyrrolidin-3-yl) 1-O-[(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] butanedioate.

What is the SMILES notation for 4-O-(1-methylpyrrolidin-3-yl) 1-O-[(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] butanedioate?

The canonical SMILES for 4-O-(1-methylpyrrolidin-3-yl) 1-O-[(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] butanedioate is CN1CCC(OC(=O)CCC(=O)OCOC(C(=O)OC2CC3CCC(C2)[N+]32CCCC2)(c2ccccc2)c2ccccc2)C1.

What is the InChIKey of 4-O-(1-methylpyrrolidin-3-yl) 1-O-[(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] butanedioate?

The InChIKey is ZGTHADVSEIKLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N2O7/c1-36-19-18-30(24-36)43-33(39)17-16-32(38)41-25-42-35(26-10-4-2-5-11-26,27-12-6-3-7-13-27)34(40)44-31-22-28-14-15-29(23-31)37(28)20-8-9-21-37/h2-7,10-13,28-31H,8-9,14-25H2,1H3/q+1.

What are the key properties of 4-O-(1-methylpyrrolidin-3-yl) 1-O-[(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] butanedioate?

4-O-(1-methylpyrrolidin-3-yl) 1-O-[(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] butanedioate has a molecular weight of 605.75 g/mol, XLogP of 4.32, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-(1-methylpyrrolidin-3-yl) 1-O-[(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] butanedioate is sourced from PubChem (CID 177224739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).