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155862-89-8 | Pyridinium, 1-[(3-isothiocyanatophenyl)methyl]-4-[5-(4-methoxyphenyl)-2-oxazolyl]-, bromide (1:1)
CAS No: 155862-89-8 Catalog No: AG001OA6 MDL No:
Product Description
Catalog Number:
AG001OA6
Chemical Name:
Pyridinium, 1-[(3-isothiocyanatophenyl)methyl]-4-[5-(4-methoxyphenyl)-2-oxazolyl]-, bromide (1:1)
CAS Number:
155862-89-8
Molecular Formula:
C23H18BrN3O2S
Molecular Weight:
480.3769
IUPAC Name:
2-[1-[(3-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole;bromide
InChI:
InChI=1S/C23H18N3O2S.BrH/c1-27-21-7-5-18(6-8-21)22-14-24-23(28-22)19-9-11-26(12-10-19)15-17-3-2-4-20(13-17)25-16-29;/h2-14H,15H2,1H3;1H/q+1;/p-1
InChI Key:
PQDSLLYIMUIMLQ-UHFFFAOYSA-M
SMILES:
S=C=Nc1cccc(c1)C[n+]1ccc(cc1)c1ncc(o1)c1ccc(cc1)OC.[Br-]
Properties
Complexity:
554
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
479.03g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
480.38g/mol
Monoisotopic Mass:
479.03g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
83.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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