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Quaternium-45

CAT: 0931-T24694-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T24694-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
21034-17-3
Target
Others
Related Pathways
Others
Bioactivity
Quaternium-45 is an antistatic agent.
Smiles
[I-].O1C=C([N+](=C1C=CNC=2C=CC=CC2)C)C
Molecular Formula
C13H15IN2O
Molecular Weight
342.18
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Oxazolium, 3,4-dimethyl-2-(2-(phenylamino)ethenyl)-, iodide (1:1)
CAS Number21034-17-3
PubChem CID6440865
IUPAC NameN-[(E)-2-(3,4-dimethyl-1,3-oxazol-3-ium-2-yl)ethenyl]aniline iodide
Molecular FormulaC13H15IN2O
Molecular Weight342.18
Topological Polar Surface Area29.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count17
Formal Charge0
Complexity236
SMILES
CC1=COC(=[N+]1C)/C=C/NC2=CC=CC=C2.[I-]
InChI
InChI=1S/C13H14N2O.HI/c1-11-10-16-13(15(11)2)8-9-14-12-6-4-3-5-7-12;/h3-10H,1-2H3;1H
InChIKey
MAQWKZSXWNXMPC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Oxazolium, 3,4-dimethyl-2-(2-(phenylamino)ethenyl)-, iodide (1:1)
CAS: 21034-17-3
CID: 6440865
Formula: C13H15IN2O
MW: 342.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight342.18
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass342.02291
Monoisotopic Mass342.02291
Topological Polar Surface Area29.1 Ų
Heavy Atom Count17
Formal Charge0
Complexity236
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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