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Molecule record

[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C19H22NO4S2

392.52 g/mol

Charge +

Loading structure

Molecular properties

Formula
C19H22NO4S2
Molar mass
392.52 g·mol−1
Exact mass
392.0985 Da
Formal charge
+
9.5
PubChem CID
5487427

Functional groups

Alcohol
Alkane / alkyl carbon
Ester
Ether

Physical properties

No source-backed physical properties are curated for this molecule yet.

Common names and synonyms

  • (1R,2R,4S,5S)-7-{[2-hydroxy-2,2-bis(thiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium
  • (1r,2r,4s,5s,7s)-7-{[hydroxy(Dithiophen-2-Yl)acetyl]oxy}-9,9-Dimethyl-3-Oxa-9-Azoniatricyclo[3.3.1.0~2,4~]nonane
  • (3H)tiotropium
  • 0EB439235F
  • 0HK
  • 186691-13-4
  • 679 BR, BA
  • 7-((Hydroxybis(2-thienyl)acetyl)oxy)-9,9-dimethyl-3-oxa-9-azoniatricyclo(3.3.1.0(2,4))nonane bromide
Show all 24 synonyms
  • BA 679 BR
  • CHEMBL4650755
  • D0P1WA
  • GTPL367
  • NCGC00167971-01
  • RefChem:1050232
  • Spiriva
  • Spiriva (TN)
  • Spiriva Respimat
  • TIOTROPIUM [VANDF]
  • TIOTROPIUM [WHO-DD]
  • Tiotropium
  • Tiotropium bromide [USAN:INN]
  • Tiotropium ion
  • UNII-0EB439235F
  • tiotropium cation

Structure identifiers

Canonical SMILES
C[N+]1(C)[C@@H]2CC(OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12
Isomeric SMILES
C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C
InChI
InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11?,12-,13+,16-,17+
InChIKey
LERNTVKEWCAPOY-FPISHFTHSA-N
PubChem CID
5487427

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library
No redistributable or simulated spectroscopy record is attached yet.

Simulated NMR

On-demand educational prediction for [(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for [(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate; not experimental data.

Sources

Molecule identity

Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)
Open source record