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Pentamidine Amidoxime

CAT: 0572-TRC-P272510-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P272510-250MGSize:250 mg
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CAS Number
130349-07-4
Synonyms
Pentamidine Amidoxime
Hazard Statement
No Data Available
Smiles
NC(=N)c1ccc(OCCCCCOc2ccc(cc2)\C(=N\O)\N)cc1
Molecular Formula
C19 H24 N4 O3
Molecular Weight
356.419
InChI
InChI=1S/C19H24N4O3/c20-18(21)14-4-8-16(9-5-14)25-12-2-1-3-13-26-17-10-6-15(7-11-17)19(22)23-24/h4-11,24H,1-3,12-13H2,(H3,20,21)(H2,22,23)
Additionnal Information
IUPAC name: 4-[5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]pentoxy]benzenecarboximidamide
Shipping Conditions
Room Temperature

Chemical Information

N-Hydroxypentamidine

structure given in first source

CAS Number130349-07-4
PubChem CID5480203
IUPAC Name4-[5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]pentoxy]benzenecarboximidamide
Molecular FormulaC19H24N4O3
Molecular Weight356.4
XLogP2.7
Topological Polar Surface Area127
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Heavy Atom Count26
Formal Charge0
Complexity442
SMILES
C1=CC(=CC=C1C(=N)N)OCCCCCOC2=CC=C(C=C2)/C(=N/O)/N
InChI
InChI=1S/C19H24N4O3/c20-18(21)14-4-8-16(9-5-14)25-12-2-1-3-13-26-17-10-6-15(7-11-17)19(22)23-24/h4-11,24H,1-3,12-13H2,(H3,20,21)(H2,22,23)
InChIKey
UREYBSXWRHBDHQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-Hydroxypentamidine
CAS: 130349-07-4
CID: 5480203
Formula: C19H24N4O3
MW: 356.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight356.4
XLogP32.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Exact Mass356.18484064
Monoisotopic Mass356.18484064
Topological Polar Surface Area127 Ų
Heavy Atom Count26
Formal Charge0
Complexity442
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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