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

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+;;

Weigh it out

Type any one amount. The others follow from the molar mass.

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

Similar compounds

Tiotropium bromide136310-93-594 % similar (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 α-hydroxy-α-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

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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