Aclidinium bromide

C₂₆H₃₀BrNO₄S₂CAS 320345-99-1564.55 g/mol

Open in Covalent MOL file

Alcohol Ester Ether Quaternary ammonium

Properties

Molecular formula: C₂₆H₃₀BrNO₄S₂
Molar mass: 564.55 g/mol
Exact mass: 563.0800 Da
Melting point: 230 °C
logP: 1.67Crippen estimate
Polar surface area: 55.8 Å²
H-bond donors / acceptors: 1 / 6
Rotatable bonds: 9
Stereocentres: Rin SMILES atom order

Hazards

Danger

H331 Toxic if inhaled50% of notifiers
H361 Suspected of damaging fertility or the unborn child75% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P271, P280, P304+P340, P316, P318, P321, P403+P233, P405, P501

Identifiers

CAS number

320345-99-1

SMILES

O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]

InChIKey

XLAKJQPTOJHYDR-QTQXQZBYSA-M

InChI

InChI=1S/C26H30NO4S2.BrH/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21;/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2;1H/q+1;/p-1/t20?,22-,27?;/m0./s1

Weigh it out

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

Names and synonyms

8 names

1-Azoniabicyclo[2.2.2]octane, 3-[(2-hydroxy-2,2-di-2-thienylacetyl)oxy]-1-(3-phenoxypropyl)-, bromide (1:1), (3R)-
1-Azoniabicyclo[2.2.2]octane, 3-[(hydroxydi-2-thienylacetyl)oxy]-1-(3-phenoxypropyl)-, bromide, (3R)-
LAS 34273
LAS-W 330
(3R)-(2-Hydroxy-2,2-dithien-2-ylacetoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane bromide
Genuair
Eklira genuair
Bretaris genuair

Work with Aclidinium 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

Similar compounds

Clidinium bromide3485-62-949 % similar Tiotropium bromide136310-93-545 % similar Tiotropium bromide hydrate139404-48-143 % 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-thiopheneacetate136310-64-039 % similar Methyl alpha-hydroxy-alpha-2-thienyl-2-thiopheneacetate26447-85-839 % similar Flutropium bromide63516-07-438 % similar Trospium chloride10405-02-435 % similar Diethylaminoethyl diphenylglycolate methobromide3166-62-934 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook