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155272-58-5 | Pyridinium, 1-[2-[(4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]ethyl]-, bromide (1:1)
CAS No: 155272-58-5 Catalog No: AG001NS5 MDL No:
Product Description
Catalog Number:
AG001NS5
Chemical Name:
Pyridinium, 1-[2-[(4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]ethyl]-, bromide (1:1)
CAS Number:
155272-58-5
Molecular Formula:
C17H16BrNO3
Molecular Weight:
362.2178
IUPAC Name:
4-methyl-7-(2-pyridin-1-ium-1-ylethoxy)chromen-2-one;bromide
InChI:
InChI=1S/C17H16NO3.BrH/c1-13-11-17(19)21-16-12-14(5-6-15(13)16)20-10-9-18-7-3-2-4-8-18;/h2-8,11-12H,9-10H2,1H3;1H/q+1;/p-1
InChI Key:
LWLXEQHHKQZBAJ-UHFFFAOYSA-M
SMILES:
O=c1cc(C)c2c(o1)cc(cc2)OCC[n+]1ccccc1.[Br-]
Properties
Complexity:
401
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
361.031g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
362.223g/mol
Monoisotopic Mass:
361.031g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
39.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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