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77711-45-6 | 1-Pyrrolidineacetamide, N-methyl-N-(p-(phenylthio)phenyl)-, oxalate
CAS No: 77711-45-6 Catalog No: AG005GJ7 MDL No:
Product Description
Catalog Number:
AG005GJ7
Chemical Name:
1-Pyrrolidineacetamide, N-methyl-N-(p-(phenylthio)phenyl)-, oxalate
CAS Number:
77711-45-6
Molecular Formula:
C21H24N2O5S
Molecular Weight:
416.4907
IUPAC Name:
N-methyl-N-(4-phenylsulfanylphenyl)-2-pyrrolidin-1-ylacetamide;oxalic acid
InChI:
InChI=1S/C19H22N2OS.C2H2O4/c1-20(19(22)15-21-13-5-6-14-21)16-9-11-18(12-10-16)23-17-7-3-2-4-8-17;3-1(4)2(5)6/h2-4,7-12H,5-6,13-15H2,1H3;(H,3,4)(H,5,6)
InChI Key:
VWRXCXMCZNKWDL-UHFFFAOYSA-N
SMILES:
CN(c1ccc(cc1)Sc1ccccc1)C(=O)CN1CCCC1.OC(=O)C(=O)O
Properties
Complexity:
441
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
416.141g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
416.492g/mol
Monoisotopic Mass:
416.141g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
123A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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