Pentamidine

C19H24N4O2CAS 100-33-4340.43 g/mol

Open in Covalent MOL file
HNH2NOOHNNH2
AmidineEther

Properties

Molecular formula
C19H24N4O2
Molar mass
340.43 g/mol
Exact mass
340.1899 Da
logP
2.88Crippen estimate
Polar surface area
118.2 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
10

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

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

Identifiers

CAS number
100-33-4
SMILES
N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1
InChIKey
XDRYMKDFEDOLFX-UHFFFAOYSA-N
InChI
InChI=1S/C19H24N4O2/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/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)

Weigh it out

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

Names and synonyms

8 names
  • Benzenecarboximidamide, 4,4′-[1,5-pentanediylbis(oxy)]bis-
  • Benzamidine, 4,4′-(pentamethylenedioxy)di-
  • 4,4′-[1,5-Pentanediylbis(oxy)]bis[benzenecarboximidamide]
  • p,p′-(Pentamethylenedioxy)dibenzamidine
  • 4,4′-(Pentamethylenedioxy)dibenzamidine
  • 4,4′-Diamidino-α,ω-diphenoxypentane
  • NSC 9921
  • MP 601205

Work with Pentamidine

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.

Pentamidine isethionate140-64-7Salt

Similar compounds

Hexamidine diisethionate659-40-564 % similar 4-Fluorobenzamidine2339-59-550 % similar 4-(Hexyloxy)benzoic acid1142-39-846 % similar 4-(Heptyloxy)benzoic acid15872-42-146 % similar 4-(Nonyloxy)benzoic acid15872-43-246 % similar 4-Undecyloxybenzoic acid15872-44-346 % similar 4-(Dodecyloxy)benzoic acid2312-15-446 % similar Octyloxybenzoic acid2493-84-746 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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