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Pentamidine isethionate

CAT: 0013-GTR19174505-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19174505-02Size:100 mg
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Description
Pentamidine isethionate
CAS Number
140-64-7
Product Name Alternative
PTP1B, Pentamidine diisethionate, Pentamidine isethionate, Pentamidine isethionate salt, Pentamidine, Phosphatase, Kidney, Parasite, Pneumocystis, Fungal, MP 601205, MP601205, MP-601205, cell-cycle, Antibacterial, Antibiotic, Bacterial, biosynthetics, carinii
Field of Research
Infectious Disease & Virology, Metabolism Research, Pharmacology & Drug Discovery
Purity
98.00% (May vary between batches)
Solubility
H2O:168.7 mM;10% DMSO+40% PEG300+5% Tween 80+45% Saline:2 mg/mL (3.37 mM) ; DMSO:250 mg/mL (421.81 mM)
Smiles
OCCS (O) (=O) =O.OCCS (O) (=O) =O.NC (=N) C1=CC=C (OCCCCCOC2=CC=C (C=C2) C (N) =N) C=C1
Molecular Formula
C23H36N4O10S2
Molecular Weight
592.68
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Pentamidine Isethionate

Pentamidine isethionate is an organosulfonate salt obtained by reaction of pentamidine with two equivalents of 2-hydroxyethylsulfonic acid. It has a role as a trypanocidal drug. It contains a pentamidinium(2+).

CAS Number140-64-7
PubChem CID8813
IUPAC Name4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)
Molecular FormulaC23H36N4O10S2
Molecular Weight592.7
Topological Polar Surface Area284
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count12
Rotatable Bond Count14
Heavy Atom Count39
Formal Charge0
Complexity493
SMILES
C1=CC(=CC=C1C(=N)N)OCCCCCOC2=CC=C(C=C2)C(=N)N.C(CS(=O)(=O)O)O.C(CS(=O)(=O)O)O
InChI
InChI=1S/C19H24N4O2.2C2H6O4S/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;2*3-1-2-7(4,5)6/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23);2*3H,1-2H2,(H,4,5,6)
InChIKey
YBVNFKZSMZGRAD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pentamidine Isethionate
CAS: 140-64-7
CID: 8813
Formula: C23H36N4O10S2
MW: 592.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight592.7
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count12
Rotatable Bond Count14
Exact Mass592.18728571
Monoisotopic Mass592.18728571
Topological Polar Surface Area284 Ų
Heavy Atom Count39
Formal Charge0
Complexity493
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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