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697220-91-0 | Thiazolium, 3-ethyl-2-[2-(4-methoxyphenyl)ethenyl]-4,5-diphenyl-
CAS No: 697220-91-0 Catalog No: AG005IS4 MDL No:
Product Description
Catalog Number:
AG005IS4
Chemical Name:
Thiazolium, 3-ethyl-2-[2-(4-methoxyphenyl)ethenyl]-4,5-diphenyl-
CAS Number:
697220-91-0
Molecular Formula:
C26H24NOS+
Molecular Weight:
398.5399
IUPAC Name:
3-ethyl-2-[2-(4-methoxyphenyl)ethenyl]-4,5-diphenyl-1,3-thiazol-3-ium
InChI:
InChI=1S/C26H24NOS/c1-3-27-24(19-16-20-14-17-23(28-2)18-15-20)29-26(22-12-8-5-9-13-22)25(27)21-10-6-4-7-11-21/h4-19H,3H2,1-2H3/q+1
InChI Key:
XMYLYIPKCMVWKY-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)C=Cc1sc(c([n+]1CC)c1ccccc1)c1ccccc1
Properties
Complexity:
503
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
398.158g/mol
Formal Charge:
1
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
398.544g/mol
Monoisotopic Mass:
398.158g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
41.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
7
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