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ASMI

CAT: 0013-GTR19195880-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19195880-01Size:5 mg
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Description
ASMI
CAS Number
1850419-05-4
Smiles
[I-].C[n+]1ccc (C=Cc2ccc (OC (=O) C=C) cc2) cc1 |w:7.6|
Molecular Formula
C17H16INO2
Molecular Weight
393.224
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

1-Methyl-4-(2-(4-((1-oxo-2-propen-1-yl)oxy)phenyl)ethenyl)-Pyridinium, iodide (1:1)
CAS Number1850419-05-4
PubChem CID124203913
IUPAC Name[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl] prop-2-enoate iodide
Molecular FormulaC17H16INO2
Molecular Weight393.22
Topological Polar Surface Area30.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count21
Formal Charge0
Complexity348
SMILES
C[N+]1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)OC(=O)C=C.[I-]
InChI
InChI=1S/C17H16NO2.HI/c1-3-17(19)20-16-8-6-14(7-9-16)4-5-15-10-12-18(2)13-11-15;/h3-13H,1H2,2H3;1H/q+1;/p-1/b5-4+;
InChIKey
UUHQXVOIOMTPSQ-FXRZFVDSSA-M
Chemical Structure
2D Structure
2D structure of 1-Methyl-4-(2-(4-((1-oxo-2-propen-1-yl)oxy)phenyl)ethenyl)-Pyridinium, iodide (1:1)
CAS: 1850419-05-4
CID: 124203913
Formula: C17H16INO2
MW: 393.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight393.22
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass393.02258
Monoisotopic Mass393.02258
Topological Polar Surface Area30.2 Ų
Heavy Atom Count21
Formal Charge0
Complexity348
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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