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Home > Pyridines > 114469-89-5
114469-89-5 | Pyridinium, 1-methyl-4-[2-[4-(3-oxopropoxy)phenyl]ethenyl]-, methyl sulfate (1:1)
CAS No: 114469-89-5 Catalog No: AG000EGD MDL No:
Product Description
Catalog Number:
AG000EGD
Chemical Name:
Pyridinium, 1-methyl-4-[2-[4-(3-oxopropoxy)phenyl]ethenyl]-, methyl sulfate (1:1)
CAS Number:
114469-89-5
Molecular Formula:
C18H21NO6S
Molecular Weight:
379.4274
IUPAC Name:
3-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenoxy]propanal;methyl sulfate
InChI:
InChI=1S/C17H18NO2.CH4O4S/c1-18-11-9-16(10-12-18)4-3-15-5-7-17(8-6-15)20-14-2-13-19;1-5-6(2,3)4/h3-13H,2,14H2,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChI Key:
IWXJIWURRPVETC-UHFFFAOYSA-M
SMILES:
COS(=O)(=O)[O-].O=CCCOc1ccc(cc1)C=Cc1cc[n+](cc1)C
Properties
Complexity:
391
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
379.109g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
379.427g/mol
Monoisotopic Mass:
379.109g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
105A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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