Tiotropium bromide

C19H22BrNO4S2CAS 136310-93-5472.41 g/mol

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N+OOOHSSOBr−
AlcoholEpoxideEsterEtherQuaternary ammonium

Properties

Molecular formula
C19H22BrNO4S2
Molar mass
472.41 g/mol
Exact mass
471.0174 Da
Melting point
218–220 °C
logP
-0.65Crippen estimate
Polar surface area
59.1 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
4
Stereocentres
R, s, S, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
136310-93-5
SMILES
C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12.[Br-]
InChIKey
DQHNAVOVODVIMG-FOGIBKMMNA-M
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+;

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Names and synonyms

7 names
  • 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.
  • BA 679BR
  • Spiriva
  • Tiopropium
  • (1α,2β,4β,5α,7β)-7-[(Hydroxydi-2-thienylacetyl)oxy]-9,9-di-methyl-3-oxa-9-azoniatricyclo[3.3.1.0]nonane bromide

Work with Tiotropium bromide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Tiotropium bromide hydrate139404-48-1Hydrate, stereoisomer

Similar compounds

(1α,2β,4β,5α,7β)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl α-hydroxy-α-2-thienyl-2-thiopheneacetate136310-64-063 % similar (-)-Scopolamine methobromide155-41-949 % similar Methyl alpha-hydroxy-alpha-2-thienyl-2-thiopheneacetate26447-85-849 % similar Aclidinium bromide320345-99-145 % similar Flutropium bromide63516-07-441 % similar Methscopolamine nitrate6106-46-339 % similar Clidinium bromide3485-62-937 % similar Buscopan149-64-436 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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