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138037-48-6 | Phenanthridinium, 5-ethyl-6-phenyl-3,8-dithiocyanato-, iodide (9CI)
CAS No: 138037-48-6 Catalog No: AG0017W0 MDL No:
Product Description
Catalog Number:
AG0017W0
Chemical Name:
Phenanthridinium, 5-ethyl-6-phenyl-3,8-dithiocyanato-, iodide (9CI)
CAS Number:
138037-48-6
Molecular Formula:
C23H16IN3S2
Molecular Weight:
525.4277
IUPAC Name:
(5-ethyl-6-phenyl-3-thiocyanatophenanthridin-5-ium-8-yl) thiocyanate;iodide
InChI:
InChI=1S/C23H16N3S2.HI/c1-2-26-22-13-18(28-15-25)9-11-20(22)19-10-8-17(27-14-24)12-21(19)23(26)16-6-4-3-5-7-16;/h3-13H,2H2,1H3;1H/q+1;/p-1
InChI Key:
QWMYCDABSKAXAM-UHFFFAOYSA-M
SMILES:
N#CSc1ccc2c(c1)[n+](CC)c(c1c2ccc(c1)SC#N)c1ccccc1.[I-]
Properties
Complexity:
628
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
524.983g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
525.426g/mol
Monoisotopic Mass:
524.983g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
102A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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