Umeclidinium bromide

C₂₉H₃₄BrNO₂CAS 869113-09-7508.50 g/mol

Open in Covalent MOL file

Alcohol Ether Quaternary ammonium

Properties

Molecular formula: C₂₉H₃₄BrNO₂
Molar mass: 508.50 g/mol
Exact mass: 507.1773 Da
logP: 2.14Crippen estimate
Polar surface area: 29.5 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 8

Hazards

Warning

H302+H332 Harmful if swallowed or if inhaled40% of notifiers
H302 Harmful if swallowed90% of notifiers
H315 Causes skin irritation10% of notifiers
H319 Causes serious eye irritation10% of notifiers
H332 Harmful if inhaled80% of notifiers
H335 May cause respiratory irritation10% of notifiers
H361 Suspected of damaging fertility or the unborn child10% of notifiers
H400 Very toxic to aquatic life90% of notifiers
H410 Very toxic to aquatic life with long lasting effects60% of notifiers
H411 Toxic to aquatic life with long lasting effects30% of notifiers

Aggregated from 10 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, 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, P391, P403+P233, P405, P501

Identifiers

CAS number

869113-09-7

SMILES

OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2.[Br-]

InChIKey

PEJHHXHHNGORMP-UHFFFAOYSA-M

InChI

InChI=1S/C29H34NO2.BrH/c31-29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-16-19-30(20-17-28,21-18-28)22-23-32-24-25-10-4-1-5-11-25;/h1-15,31H,16-24H2;1H/q+1;/p-1

Weigh it out

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

Names and synonyms

7 names

1-Azoniabicyclo[2.2.2]octane, 4-(hydroxydiphenylmethyl)-1-[2-(phenylmethoxy)ethyl]-, bromide (1:1)
1-Azoniabicyclo[2.2.2]octane, 4-(hydroxydiphenylmethyl)-1-[2-(phenylmethoxy)ethyl]-, bromide
4-(Hydroxydiphenylmethyl)-1-[2-[(phenylmethyl)oxy]ethyl]-1-azabicyclo[2.2.2]octanium bromide
4-[Hydroxy(diphenyl)methyl]-1-[2-[(phenylmethyl)oxy]ethyl]-1-azoniabicyclo[2.2.2]octane bromide
Ellipta
Rolufta ellipta
Incruse ellipta

Work with Umeclidinium 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

2-(Benzyloxy) ethanol622-08-239 % similar 2-[2-(Benzyloxy)ethoxy]ethan-1-ol2050-25-137 % similar Hexaethylene glycol monobenzyl ether24342-68-537 % similar 3-Benzyloxy-1-propanol4799-68-237 % similar Triethylene glycol monobenzyl ether55489-58-237 % similar 2-[2-[2-[2-[2-(Benzyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol57671-28-037 % similar 2-[2-[2-[2-(Benzyloxy)ethoxy]ethoxy]ethoxy]ethanol86259-87-237 % similar Benzyl 2-bromoethyl ether1462-37-936 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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