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Home > Pyridines > 116613-84-4
116613-84-4 | Pyridinium, 4-[2-(4-formylphenyl)ethenyl]-1-(2-hydroxyethyl)-, chloride (1:1)
CAS No: 116613-84-4 Catalog No: AG000CVF MDL No:
Product Description
Catalog Number:
AG000CVF
Chemical Name:
Pyridinium, 4-[2-(4-formylphenyl)ethenyl]-1-(2-hydroxyethyl)-, chloride (1:1)
CAS Number:
116613-84-4
Molecular Formula:
C16H16ClNO2
Molecular Weight:
289.7567
IUPAC Name:
4-[2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethenyl]benzaldehyde;chloride
InChI:
InChI=1S/C16H16NO2.ClH/c18-12-11-17-9-7-15(8-10-17)2-1-14-3-5-16(13-19)6-4-14;/h1-10,13,18H,11-12H2;1H/q+1;/p-1
InChI Key:
XNKONQDITDQDQB-UHFFFAOYSA-M
SMILES:
OCC[n+]1ccc(cc1)C=Cc1ccc(cc1)C=O.[Cl-]
Properties
Complexity:
287
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
289.087g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
289.759g/mol
Monoisotopic Mass:
289.087g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
41.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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