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102207-22-7 | Piperidinium, 1-(2-cyanoethyl)-1-(2-oxo-2-phenylethyl)-, bromide (1:1)
CAS No: 102207-22-7 Catalog No: AG0006WH MDL No:
Product Description
Catalog Number:
AG0006WH
Chemical Name:
Piperidinium, 1-(2-cyanoethyl)-1-(2-oxo-2-phenylethyl)-, bromide (1:1)
CAS Number:
102207-22-7
Molecular Formula:
C16H21BrN2O
Molecular Weight:
337.2547
IUPAC Name:
3-(1-phenacylpiperidin-1-ium-1-yl)propanenitrile;bromide
InChI:
InChI=1S/C16H21N2O.BrH/c17-10-7-13-18(11-5-2-6-12-18)14-16(19)15-8-3-1-4-9-15;/h1,3-4,8-9H,2,5-7,11-14H2;1H/q+1;/p-1
InChI Key:
NYUAJQJKNBJNLR-UHFFFAOYSA-M
SMILES:
N#CCC[N+]1(CCCCC1)CC(=O)c1ccccc1.[Br-]
Properties
Complexity:
343
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
336.084g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
337.261g/mol
Monoisotopic Mass:
336.084g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
40.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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