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116254-55-8 | Pyridinium, 1-[[(4-chlorobenzoyl)amino]cyanomethyl]-, bromide (1:1)
CAS No: 116254-55-8 Catalog No: AG000C23 MDL No:
Product Description
Catalog Number:
AG000C23
Chemical Name:
Pyridinium, 1-[[(4-chlorobenzoyl)amino]cyanomethyl]-, bromide (1:1)
CAS Number:
116254-55-8
Molecular Formula:
C14H11BrClN3O
Molecular Weight:
352.6136
IUPAC Name:
4-chloro-N-[cyano(pyridin-1-ium-1-yl)methyl]benzamide;bromide
InChI:
InChI=1S/C14H10ClN3O.BrH/c15-12-6-4-11(5-7-12)14(19)17-13(10-16)18-8-2-1-3-9-18;/h1-9,13H;1H
InChI Key:
RKQNAJNGIVWXLZ-UHFFFAOYSA-N
SMILES:
N#CC([n+]1ccccc1)NC(=O)c1ccc(cc1)Cl.[Br-]
Properties
Complexity:
351
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
350.977g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
352.616g/mol
Monoisotopic Mass:
350.977g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
56.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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