chempirical

Pentamidine isethionate

C21H30N4O6SCAS 140-64-7466.55 g/mol

Open in Covalent MOL file
HNH2NOOHNNH2OSOHOOH
AlcoholAmidineEtherSulfonic acid

Properties

Molecular formula
C21H30N4O6S
Molar mass
466.55 g/mol
Exact mass
466.1886 Da
Melting point
180 °C
logP
1.75Crippen estimate
Polar surface area
192.8 Ų
H-bond donors / acceptors
6 / 7
Rotatable bonds
12

Identifiers

CAS number
140-64-7
SMILES
N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO
InChIKey
NYRHYBFMOOPIRI-UHFFFAOYSA-N
InChI
InChI=1S/C19H24N4O2.C2H6O4S/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23;3-1-2-7(4,5)6/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23);3H,1-2H2,(H,4,5,6)

Weigh it out

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

Names and synonyms

25 names · show all
  • Ethanesulfonic acid, 2-hydroxy-, compd. with 4,4′-[1,5-pentanediylbis(oxy)]bis[benzenecarboximidamide] (2:1)
  • Ethanesulfonic acid, 2-hydroxy-, compd. with 4,4′-(pentamethylenedioxy)dibenzamidine (2:1)
  • Benzamidine, 4,4′-(pentamethylenedioxy)di-, diisethionate
  • Benzenecarboximidamide, 4,4′-[1,5-pentanediylbis(oxy)]bis-, bis(2-hydroxyethanesulfonate)
  • RP 2512
  • 4,4′-Diamidinodiphenoxypentane di(β-hydroxyethanesulfonate)
  • 4,4′-Diamidino-α,ω-diphenoxypentane diisethionate
  • Lomidine
  • p,p′-(Pentamethylenedioxy)dibenzamidine bis(β-hydroxyethanesulfonate)
  • Pentamidine diisethionate
  • Lomidin
  • 1,5-Bis(4-amidinophenoxy)pentane diisethionate
  • Diamidine
  • M & B 800
  • 2512RP
  • WR 4931
  • Pentam
  • NebuPent
  • Pentam 300
  • Banambax
  • Pentamidine isetionate
  • Pneumopent
  • Aeropent
  • Pentacarinat
  • VLX 103

Work with Pentamidine isethionate

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

Hexamidine diisethionate659-40-5100 % similar Pentamidine100-33-464 % similar 4-(Hexyloxy)benzoic acid1142-39-839 % similar 4-(Heptyloxy)benzoic acid15872-42-139 % similar 4-(Nonyloxy)benzoic acid15872-43-239 % similar 4-(Undecyloxy)benzoic acid15872-44-339 % similar 4-(Dodecyloxy)benzoic acid2312-15-439 % similar Octyloxybenzoic acid2493-84-739 % similar

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

Elsewhere

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