Идентичност

Tiotropium Bromide Monohydrate

Не е посочено · C19H24BrNO5S2

01Идентичност

Lazychem ID	LC-101339
CAS RN	Не е посочено
PubChem CID	11431811
Molecular formula	C19H24BrNO5S2
Molecular weight	490.4 g/mol
IUPAC name	[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide;hydrate
InChIKey	MQLXPRBEAHBZTK-KFEMZTBUSA-M

02Структура и стереохимия

Two-dimensional chemical structure of Tiotropium Bromide Monohydrate — Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 5 rings, includes aromatic atoms, includes aliphatic carbon, has 4 defined stereocentres, contains at least one halogen atom. These statements are calculated from the published structure string.

Defined stereocentres	4
Ring count	5
Secondary amines	0
Tertiary amines	0

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-]
InChI	Не е посочено

03Stereochemistry

The published structure contains 4 defined and 1 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres4Structure assigned

Unassigned centres1Structure unspecified

Assignment statusPartially assignedExact published identity

Tetrahedral upper bound≤ 32Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.