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Tibezonium iodide

CAT: 0931-T73979-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T73979-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
54663-47-7
Target
Others, Antibiotic, Antibacterial
Related Pathways
Others, Microbiology/Virology
Bioactivity
Tibezonium iodide, an oropharyngeal disinfectant, possesses antibacterial properties that aid in preventing mouth infections [1].
Smiles
[I-].CC[N+](C)(CC)CCSC1=Nc2ccccc2N=C(C1)c1ccc(Sc2ccccc2)cc1
Molecular Formula
C28H32IN3S2
Molecular Weight
601.61
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Tibezonium Iodide
CAS Number54663-47-7
PubChem CID6918582
IUPAC Namediethyl-methyl-[2-[[2-(4-phenylsulfanylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]ethyl]azanium iodide
Molecular FormulaC28H32IN3S2
Molecular Weight601.6
Topological Polar Surface Area75.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count34
Formal Charge0
Complexity658
SMILES
CC[N+](C)(CC)CCSC1=NC2=CC=CC=C2N=C(C1)C3=CC=C(C=C3)SC4=CC=CC=C4.[I-]
InChI
InChI=1S/C28H32N3S2.HI/c1-4-31(3,5-2)19-20-32-28-21-27(29-25-13-9-10-14-26(25)30-28)22-15-17-24(18-16-22)33-23-11-7-6-8-12-23;/h6-18H,4-5,19-21H2,1-3H3;1H/q+1;/p-1
InChIKey
YTSPICCNZMNDQT-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Tibezonium Iodide
CAS: 54663-47-7
CID: 6918582
Formula: C28H32IN3S2
MW: 601.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight601.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass601.10824
Monoisotopic Mass601.10824
Topological Polar Surface Area75.3 Ų
Heavy Atom Count34
Formal Charge0
Complexity658
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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