Ibutilide fumarate

C₂₄H₄₀N₂O₇SCAS 122647-32-9500.65 g/mol

Open in Covalent MOL file

Alcohol Alkene Carboxylic acid Sulfonamide Tertiary amine

Properties

Molecular formula: C₂₄H₄₀N₂O₇S
Molar mass: 500.65 g/mol
Exact mass: 500.2556 Da
Melting point: 117–119 °C
logP: 3.88Crippen estimate
Polar surface area: 144.2 Å²
H-bond donors / acceptors: 4 / 6
Rotatable bonds: 16
Double bonds: EE/Z, in SMILES order

Identifiers

CAS number

122647-32-9

SMILES

CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.O=C(O)/C=C/C(=O)O

InChIKey

PAXBPNBQGZYWHP-WLHGVMLRSA-N

InChI

InChI=1S/C20H36N2O3S.C4H4O4/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25;5-3(6)1-2-4(7)8/h12-15,20-21,23H,4-11,16-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

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

Names and synonyms

6 names

Methanesulfonamide, N-[4-[4-(ethylheptylamino)-1-hydroxybutyl]phenyl]-, (2E)-2-butenedioate (2:1)
Methanesulfonamide, N-[4-[4-(ethylheptylamino)-1-hydroxybutyl]phenyl]-, (±)-, (E)-2-butenedioate (2:1) (salt)
Methanesulfonamide, N-[4-[4-(ethylheptylamino)-1-hydroxybutyl]phenyl]-, (2E)-2-butenedioate (2:1) (salt)
U 70226E
Corvert
Methanesulfonamide, N-[4-[4-(ethylheptylamino)-1-hydroxybutyl]phenyl]-, (E)-2-butenedioate (2:1) (salt)

Work with Ibutilide fumarate

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

Sotalol3930-20-941 % similar Sotalol hydrochloride959-24-039 % similar Monooctyl maleate2370-71-033 % similar trans-2-Decenoic acid334-49-632 % similar 2-Nonenoic acid3760-11-032 % similar Fexofenadine83799-24-032 % similar Dronedarone141626-36-032 % similar N-[3-(Dipropylamino)phenyl]methanesulfonamide186453-43-031 % similar

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

Elsewhere

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