Dronedarone hydrochloride

C₃₁H₄₅ClN₂O₅SCAS 141625-93-6593.22 g/mol

Open in Covalent MOL file

Ether Ketone Sulfonamide Tertiary amine

Properties

Molecular formula: C₃₁H₄₅ClN₂O₅S
Molar mass: 593.22 g/mol
Exact mass: 592.2738 Da
logP: 7.47Crippen estimate
Polar surface area: 88.8 Å²
H-bond donors / acceptors: 1 / 6
Rotatable bonds: 18

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H315 Causes skin irritation33.3% of notifiers
H319 Causes serious eye irritation58.3% of notifiers
H335 May cause respiratory irritation41.7% of notifiers
H361 Suspected of damaging fertility or the unborn child33.3% of notifiers
H362 May cause harm to breast-fed children33.3% of notifiers
H400 Very toxic to aquatic life16.7% of notifiers
H410 Very toxic to aquatic life with long lasting effects33.3% of notifiers

Aggregated from 12 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P263, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

141625-93-6

SMILES

CCCCC1=C(C2=C(O1)C=CC(=C2)NS(=O)(=O)C)C(=O)C3=CC=C(C=C3)OCCCN(CCCC)CCCC.Cl

InChIKey

DWKVCQXJYURSIQ-UHFFFAOYSA-N

InChI

InChI=1S/C31H44N2O5S.ClH/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3;/h13-18,23,32H,5-12,19-22H2,1-4H3;1H

Weigh it out

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

Work with Dronedarone hydrochloride

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.

Dronedarone141626-36-0Free base

Similar compounds

(2-Butyl-5-nitrobenzofuran-3-yl)(4-(3-dibutylaminopropoxy)phenyl)methanone141645-23-065 % similar Methanone, (5-amino-2-butyl-3-benzofuranyl)[4-[3-(dibutylamino)propoxy]phenyl]-, ethanedioate (1:2)500791-70-863 % similar Amiodarone hydrochloride19774-82-447 % similar Amiodarone1951-25-344 % similar (2-Butyl-5-nitro-1-benzofuran-3-yl)(4-hydroxyphenyl)methanone141645-16-143 % similar Dyclonine536-43-642 % similar 2-Butyl-3-(4-hydroxybenzoyl)benzofuran52490-15-041 % similar Pramoxine hydrochloride637-58-139 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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