Ibutilide fumarate

C24H40N2O7SCAS 122647-32-9500.65 g/mol

Open in Covalent MOL file
NHONHSOOOHOOOH
AlcoholAlkeneCarboxylic acidSulfonamideTertiary 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 Ų
H-bond donors / acceptors
4 / 6
Rotatable bonds
16
Double bonds
EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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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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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

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.

Fumaric acid110-17-8Free acid Maleic acid110-16-7Free acid, stereo not defined Poly(maleic acid)26099-09-2Free acid, stereo not defined Iron(II) fumarate141-01-5Salt Enalapril maleate76095-16-4Salt, diastereomer Pyrilamine maleate59-33-6Salt, stereo not defined Chlorpheniramine maleate113-92-8Salt, stereo not defined Timolol maleate26921-17-5Salt, diastereomer Sodium fumarate5873-57-4Salt Clemastine fumarate14976-57-9Salt Calcium fumarate19855-56-2Salt (±)-Brompheniramine maleate980-71-2Salt, stereo not defined

Similar compounds

Sotalol3930-20-941 % similar Sotalol hydrochloride959-24-039 % similar Monooctyl maleate2370-71-033 % similar 1-Phenyl-1-pentanol583-03-932 % similar Dodec-2-enoic acid32466-54-932 % similar trans-2-Decenoic acid334-49-632 % similar 2-Nonenoic acid3760-11-032 % similar trans-2-Decenoic acid72881-27-732 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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