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155862-93-4 | Pyridinium, 1-[2-(4-isothiocyanatophenoxy)ethyl]-4-[5-(4-methoxyphenyl)-2-oxazolyl]-, 4-methylbenzenesulfonate (1:1)
CAS No: 155862-93-4 Catalog No: AG001OA3 MDL No:
Product Description
Catalog Number:
AG001OA3
Chemical Name:
Pyridinium, 1-[2-(4-isothiocyanatophenoxy)ethyl]-4-[5-(4-methoxyphenyl)-2-oxazolyl]-, 4-methylbenzenesulfonate (1:1)
CAS Number:
155862-93-4
Molecular Formula:
C31H27N3O6S2
Molecular Weight:
601.6926
IUPAC Name:
2-[1-[2-(4-isothiocyanatophenoxy)ethyl]pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole;4-methylbenzenesulfonate
InChI:
InChI=1S/C24H20N3O3S.C7H8O3S/c1-28-21-6-2-18(3-7-21)23-16-25-24(30-23)19-10-12-27(13-11-19)14-15-29-22-8-4-20(5-9-22)26-17-31;1-6-2-4-7(5-3-6)11(8,9)10/h2-13,16H,14-15H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChI Key:
AVQZDVMXRPILBE-UHFFFAOYSA-M
SMILES:
Cc1ccc(cc1)S(=O)(=O)[O-].S=C=Nc1ccc(cc1)OCC[n+]1ccc(cc1)c1ncc(o1)c1ccc(cc1)OC
Properties
Complexity:
772
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
601.134g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
601.692g/mol
Monoisotopic Mass:
601.134g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
158A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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