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164580-35-2 | Pyridinium, 4-cyano-1-[(4-methoxyphenyl)methyl]-, bromide (1:1)
CAS No: 164580-35-2 Catalog No: AG001UYB MDL No:
Product Description
Catalog Number:
AG001UYB
Chemical Name:
Pyridinium, 4-cyano-1-[(4-methoxyphenyl)methyl]-, bromide (1:1)
CAS Number:
164580-35-2
Molecular Formula:
C14H13BrN2O
Molecular Weight:
305.1698
IUPAC Name:
1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-carbonitrile;bromide
InChI:
InChI=1S/C14H13N2O.BrH/c1-17-14-4-2-13(3-5-14)11-16-8-6-12(10-15)7-9-16;/h2-9H,11H2,1H3;1H/q+1;/p-1
InChI Key:
FEGIMFOWOVRIQC-UHFFFAOYSA-M
SMILES:
COc1ccc(cc1)C[n+]1ccc(cc1)C#N.[Br-]
Properties
Complexity:
267
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
304.021g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
305.175g/mol
Monoisotopic Mass:
304.021g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
36.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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