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130746-91-7 | Benzeneacetic acid, 4-isothiocyanato-α-methyl-α-phenyl-, 2-(diethylamino)ethyl ester, ethanedioate (1:1)
CAS No: 130746-91-7 Catalog No: AG000UWT MDL No:
Product Description
Catalog Number:
AG000UWT
Chemical Name:
Benzeneacetic acid, 4-isothiocyanato-α-methyl-α-phenyl-, 2-(diethylamino)ethyl ester, ethanedioate (1:1)
CAS Number:
130746-91-7
Molecular Formula:
C24H28N2O6S
Molecular Weight:
472.5539
IUPAC Name:
2-(diethylamino)ethyl 2-(4-isothiocyanatophenyl)-2-phenylpropanoate;oxalic acid
InChI:
InChI=1S/C22H26N2O2S.C2H2O4/c1-4-24(5-2)15-16-26-21(25)22(3,18-9-7-6-8-10-18)19-11-13-20(14-12-19)23-17-27;3-1(4)2(5)6/h6-14H,4-5,15-16H2,1-3H3;(H,3,4)(H,5,6)
InChI Key:
AGMGQDOWYGYXDR-UHFFFAOYSA-N
SMILES:
OC(=O)C(=O)O.S=C=Nc1ccc(cc1)C(c1ccccc1)(C(=O)OCCN(CC)CC)C
Properties
Complexity:
574
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
472.167g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
472.556g/mol
Monoisotopic Mass:
472.167g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
149A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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