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23019-61-6 | Pyridinium, 4-(ethoxycarbonyl)-1-(phenylmethyl)-, bromide (1:1)
CAS No: 23019-61-6 Catalog No: AG002LVE MDL No:
Product Description
Catalog Number:
AG002LVE
Chemical Name:
Pyridinium, 4-(ethoxycarbonyl)-1-(phenylmethyl)-, bromide (1:1)
CAS Number:
23019-61-6
Molecular Formula:
C15H16BrNO2
Molecular Weight:
322.1970
IUPAC Name:
ethyl 1-benzylpyridin-1-ium-4-carboxylate;bromide
InChI:
InChI=1S/C15H16NO2.BrH/c1-2-18-15(17)14-8-10-16(11-9-14)12-13-6-4-3-5-7-13;/h3-11H,2,12H2,1H3;1H/q+1;/p-1
InChI Key:
QDURSZTWSNZWLI-UHFFFAOYSA-M
SMILES:
CCOC(=O)c1cc[n+](cc1)Cc1ccccc1.[Br-]
Properties
Complexity:
253
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
321.036g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
322.202g/mol
Monoisotopic Mass:
321.036g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
30.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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