Aclidinium

C₂₆H₃₀NO₄S₂+ — CID 11434515

About Aclidinium

Aclidinium (PubChem CID 11434515) has the molecular formula C₂₆H₃₀NO₄S₂+ and a molecular weight of 484.66 g/mol. Its IUPAC name is [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

• Compound Name: Aclidinium
• PubChem CID: 11434515
• Molecular Formula: C₂₆H₃₀NO₄S₂+
• Molecular Weight: 484.66 g/mol
• Exact Mass: 484.16
• IUPAC Name: [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• SMILES: O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1
• InChI: InChI=1S/C26H30NO4S2/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2/q+1/t20?,22-,27?/m0/s1
• InChIKey: ASMXXROZKSBQIH-VITNCHFBSA-N
• XLogP: 4.67
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.66
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 Aclidinium?

The IUPAC name of Aclidinium (CID 11434515) is [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

What is the SMILES notation for Aclidinium?

The canonical SMILES for Aclidinium is O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.

What is the InChIKey of Aclidinium?

The InChIKey is ASMXXROZKSBQIH-VITNCHFBSA-N. The full InChI is InChI=1S/C26H30NO4S2/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2/q+1/t20?,22-,27?/m0/s1.

What are the key properties of Aclidinium?

Aclidinium has a molecular weight of 484.66 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Aclidinium is sourced from PubChem (CID 11434515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11434515 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 4484 — approved-drug record (CC BY-SA 4.0)

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