Tiotropium bromide hydrate

C₁₉H₂₄BrNO₅S₂CAS 139404-48-1490.43 g/mol

Open in Covalent MOL file

Alcohol Epoxide Ester Ether Quaternary ammonium

Properties

Molecular formula: C₁₉H₂₄BrNO₅S₂
Molar mass: 490.43 g/mol
Exact mass: 489.0279 Da
logP: -1.47Crippen estimate
Polar surface area: 90.6 Å²
H-bond donors / acceptors: 1 / 6
Rotatable bonds: 4
Stereocentres: R, S, S, Rin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed33.3% of notifiers
H315 Causes skin irritation16.7% of notifiers
H319 Causes serious eye irritation16.7% of notifiers
H332 Harmful if inhaled50% of notifiers
H361 Suspected of damaging fertility or the unborn child50% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure16.7% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure50% of notifiers
H412 Harmful to aquatic life with long lasting effects83.3% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P405, P501

Identifiers

CAS number

139404-48-1

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.O.[Br-]

InChIKey

MQLXPRBEAHBZTK-KFEMZTBUSA-M

InChI

InChI=1S/C19H22NO4S2.BrH.H2O/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;1H2/q+1;;/p-1/t11?,12-,13+,16-,17+;;

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Names and synonyms

1 names

Tiotropium bromide monohydrate

Work with Tiotropium bromide hydrate

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 bromide136310-93-5Anhydrous, 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-thiopheneacetate136310-64-060 % similar (-)-Scopolamine methobromide155-41-947 % similar Methyl alpha-hydroxy-alpha-2-thienyl-2-thiopheneacetate26447-85-846 % similar Aclidinium bromide320345-99-143 % similar Flutropium bromide63516-07-439 % similar Methscopolamine nitrate6106-46-338 % similar Clidinium bromide3485-62-935 % similar Buscopan149-64-435 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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