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89808-21-9 | Pyridinium, 3-[(1-methylethoxy)carbonyl]-1-(phenoxycarbonyl)-, chloride
CAS No: 89808-21-9 Catalog No: AG003Y9Q MDL No:
Product Description
Catalog Number:
AG003Y9Q
Chemical Name:
Pyridinium, 3-[(1-methylethoxy)carbonyl]-1-(phenoxycarbonyl)-, chloride
CAS Number:
89808-21-9
Molecular Formula:
C16H16ClNO4
Molecular Weight:
321.7555
IUPAC Name:
1-O-phenyl 3-O-propan-2-yl pyridin-1-ium-1,3-dicarboxylate;chloride
InChI:
InChI=1S/C16H16NO4.ClH/c1-12(2)20-15(18)13-7-6-10-17(11-13)16(19)21-14-8-4-3-5-9-14;/h3-12H,1-2H3;1H/q+1;/p-1
InChI Key:
NTTUEPISMFAHJY-UHFFFAOYSA-M
SMILES:
CC(OC(=O)c1ccc[n+](c1)C(=O)Oc1ccccc1)C.[Cl-]
Properties
Complexity:
363
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
321.077g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
321.757g/mol
Monoisotopic Mass:
321.077g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
56.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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