[(2R)-1-[3-[4-(3-hydroxypropyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C29H36NO5S2+ — CID 154068854

About [(2R)-1-[3-[4-(3-hydroxypropyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[(2R)-1-[3-[4-(3-hydroxypropyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 154068854) has the molecular formula C29H36NO5S2+ and a molecular weight of 542.74 g/mol. Its IUPAC name is [(2R)-1-[3-[4-(3-hydroxypropyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

• Compound Name: [(2R)-1-[3-[4-(3-hydroxypropyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• PubChem CID: 154068854
• Molecular Formula: C29H36NO5S2+
• Molecular Weight: 542.74 g/mol
• Exact Mass: 542.20
• IUPAC Name: [(2R)-1-[3-[4-(3-hydroxypropyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• SMILES: O=C(O[C@@H]1CC2CC[N+]1(CCCOc1ccc(CCCO)cc1)CC2)C(O)(c1cccs1)c1cccs1
• InChI: InChI=1S/C29H36NO5S2/c31-17-1-5-22-8-10-24(11-9-22)34-18-4-14-30-15-12-23(13-16-30)21-27(30)35-28(32)29(33,25-6-2-19-36-25)26-7-3-20-37-26/h2-3,6-11,19-20,23,27,31,33H,1,4-5,12-18,21H2/q+1/t23?,27-,30?/m1/s1
• InChIKey: COFZWORWHOBFRV-DLPZQXBVSA-N
• XLogP: 4.94
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.74
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 [(2R)-1-[3-[4-(3-hydroxypropyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The IUPAC name of [(2R)-1-[3-[4-(3-hydroxypropyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 154068854) is [(2R)-1-[3-[4-(3-hydroxypropyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

What is the SMILES notation for [(2R)-1-[3-[4-(3-hydroxypropyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The canonical SMILES for [(2R)-1-[3-[4-(3-hydroxypropyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is O=C(O[C@@H]1CC2CC[N+]1(CCCOc1ccc(CCCO)cc1)CC2)C(O)(c1cccs1)c1cccs1.

What is the InChIKey of [(2R)-1-[3-[4-(3-hydroxypropyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The InChIKey is COFZWORWHOBFRV-DLPZQXBVSA-N. The full InChI is InChI=1S/C29H36NO5S2/c31-17-1-5-22-8-10-24(11-9-22)34-18-4-14-30-15-12-23(13-16-30)21-27(30)35-28(32)29(33,25-6-2-19-36-25)26-7-3-20-37-26/h2-3,6-11,19-20,23,27,31,33H,1,4-5,12-18,21H2/q+1/t23?,27-,30?/m1/s1.

What are the key properties of [(2R)-1-[3-[4-(3-hydroxypropyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

[(2R)-1-[3-[4-(3-hydroxypropyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 542.74 g/mol, XLogP of 4.94, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[3-[4-(3-hydroxypropyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 154068854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).