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114205-61-7 | Pyridinium, 1-[2-[(4-chlorophenyl)amino]-2-oxoethyl]-3-[(diethylamino)carbonyl]-, chloride (1:1)
CAS No: 114205-61-7 Catalog No: AG000ASB MDL No:
Product Description
Catalog Number:
AG000ASB
Chemical Name:
Pyridinium, 1-[2-[(4-chlorophenyl)amino]-2-oxoethyl]-3-[(diethylamino)carbonyl]-, chloride (1:1)
CAS Number:
114205-61-7
Molecular Formula:
C18H21Cl2N3O2
Molecular Weight:
382.2842
IUPAC Name:
1-[2-(4-chloroanilino)-2-oxoethyl]-N,N-diethylpyridin-1-ium-3-carboxamide;chloride
InChI:
InChI=1S/C18H20ClN3O2.ClH/c1-3-22(4-2)18(24)14-6-5-11-21(12-14)13-17(23)20-16-9-7-15(19)8-10-16;/h5-12H,3-4,13H2,1-2H3;1H
InChI Key:
UGXUVIDODNDKKO-UHFFFAOYSA-N
SMILES:
CCN(C(=O)c1ccc[n+](c1)CC(=O)Nc1ccc(cc1)Cl)CC.[Cl-]
NSC Number:
141252
Properties
Complexity:
421
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
381.101g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
382.285g/mol
Monoisotopic Mass:
381.101g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
53.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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