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102732-66-1 | Ethanaminium, N-ethyl-N-[4-(2-oxo-2-phenylethyl)-4-phenyl-1,3-dithietan-2-ylidene]-, perchlorate (1:1)
CAS No: 102732-66-1 Catalog No: AG000897 MDL No:
Product Description
Catalog Number:
AG000897
Chemical Name:
Ethanaminium, N-ethyl-N-[4-(2-oxo-2-phenylethyl)-4-phenyl-1,3-dithietan-2-ylidene]-, perchlorate (1:1)
CAS Number:
102732-66-1
Molecular Formula:
C20H22ClNO5S2
Molecular Weight:
455.9754
IUPAC Name:
diethyl-(4-phenacyl-4-phenyl-1,3-dithietan-2-ylidene)azanium;perchlorate
InChI:
InChI=1S/C20H22NOS2.ClHO4/c1-3-21(4-2)19-23-20(24-19,17-13-9-6-10-14-17)15-18(22)16-11-7-5-8-12-16;2-1(3,4)5/h5-14H,3-4,15H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChI Key:
KTXSBQNOMRLXNN-UHFFFAOYSA-M
SMILES:
[O-][Cl](=O)(=O)=O.CC[N+](=C1SC(S1)(CC(=O)c1ccccc1)c1ccccc1)CC
Properties
Complexity:
558
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
455.063g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
455.968g/mol
Monoisotopic Mass:
455.063g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
145A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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