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Tiotropium bromide

CAS Registry Number®

136310-93-5

CAS Name

Tiotropium bromide

Molecular Formula

C19H22NO4S2.Br

Cite this Page

Tiotropium bromide.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=136310-93-5 (retrieved 2024-11-23) (CAS RN: 136310-93-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    218-220 °C

Source(s)

  • (1) Drugs - Synonyms and Properties data were obtained from Ashgate Publishing Co. (US)

Other Names and Identifiers

InChI

InChI=1/C19H22NO4S2.BrH/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;1H/q+1;/p-1/t11-,12-,13+,16-,17+;

InChIKey

InChIKey=DQHNAVOVODVIMG-FOGIBKMMNA-M

SMILES

C(C(O[C@H]1C[C@]2([C@]3([C@@]([C@@](C1)([N+]2(C)C)[H])(O3)[H])[H])[H])=O)(O)(C4=CC=CS4)C5=CC=CS5.[Br-]

Canonical SMILES

[Br-].O=C(OC1CC2C3OC3C(C1)[N+]2(C)C)C(O)(C=4SC=CC4)C=5SC=CC5

Other Names for this Substance

  • 3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 7-[(2-hydroxy-2,2-di-2-thienylacetyl)oxy]-9,9-dimethyl-, bromide (1:1), (1α,2β,4β,5α,7β)-
  • 3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 7-[(hydroxydi-2-thienylacetyl)oxy]-9,9-dimethyl-, bromide, (1α,2β,4β,5α,7β)-
  • 3-Oxa-9-azatricyclo[3.3.1.02,4]nonane, 3-oxa-9-azoniatricyclo[3.3.1.02,4]nonane deriv.
  • Tiotropium bromide
  • BA 679BR

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Deleted or Replaced CAS Registry Numbers

1248603-85-1

CAS INSIGHTSTM
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