[cyclohexyl-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] 3-methylbutanoate;methanol

C38H54NO6+ — CID 177225018

About [cyclohexyl-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] 3-methylbutanoate;methanol

[cyclohexyl-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] 3-methylbutanoate;methanol (PubChem CID 177225018) has the molecular formula C38H54NO6+ and a molecular weight of 620.85 g/mol. Its IUPAC name is [cyclohexyl-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] 3-methylbutanoate;methanol.

Molecular Properties

• Compound Name: [cyclohexyl-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] 3-methylbutanoate;methanol
• PubChem CID: 177225018
• Molecular Formula: C38H54NO6+
• Molecular Weight: 620.85 g/mol
• Exact Mass: 620.39
• IUPAC Name: [cyclohexyl-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] 3-methylbutanoate;methanol
• SMILES: CC(C)CC(=O)OC(OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1)C1CCCCC1.CO
• InChI: InChI=1S/C37H50NO5.CH4O/c1-27(2)24-34(39)42-35(28-14-6-3-7-15-28)43-37(29-16-8-4-9-17-29,30-18-10-5-11-19-30)36(40)41-33-25-31-20-21-32(26-33)38(31)22-12-13-23-38;1-2/h4-5,8-11,16-19,27-28,31-33,35H,3,6-7,12-15,20-26H2,1-2H3;2H,1H3/q+1
• InChIKey: ZVCUINFOSPKWGQ-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.85
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 [cyclohexyl-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] 3-methylbutanoate;methanol?

The IUPAC name of [cyclohexyl-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] 3-methylbutanoate;methanol (CID 177225018) is [cyclohexyl-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] 3-methylbutanoate;methanol.

What is the SMILES notation for [cyclohexyl-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] 3-methylbutanoate;methanol?

The canonical SMILES for [cyclohexyl-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] 3-methylbutanoate;methanol is CC(C)CC(=O)OC(OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1)C1CCCCC1.CO.

What is the InChIKey of [cyclohexyl-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] 3-methylbutanoate;methanol?

The InChIKey is ZVCUINFOSPKWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50NO5.CH4O/c1-27(2)24-34(39)42-35(28-14-6-3-7-15-28)43-37(29-16-8-4-9-17-29,30-18-10-5-11-19-30)36(40)41-33-25-31-20-21-32(26-33)38(31)22-12-13-23-38;1-2/h4-5,8-11,16-19,27-28,31-33,35H,3,6-7,12-15,20-26H2,1-2H3;2H,1H3/q+1;.

What are the key properties of [cyclohexyl-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] 3-methylbutanoate;methanol?

[cyclohexyl-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] 3-methylbutanoate;methanol has a molecular weight of 620.85 g/mol, XLogP of 6.90, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [cyclohexyl-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl] 3-methylbutanoate;methanol is sourced from PubChem (CID 177225018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).