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155863-01-7 | Pyridinium, 4-[2-(3,4-dihydro-2H-1-benzopyran-6-yl)-5-oxazolyl]-1-[(3-isothiocyanatophenyl)methyl]-, bromide (1:1)
CAS No: 155863-01-7 Catalog No: AG001O9Z MDL No:
Product Description
Catalog Number:
AG001O9Z
Chemical Name:
Pyridinium, 4-[2-(3,4-dihydro-2H-1-benzopyran-6-yl)-5-oxazolyl]-1-[(3-isothiocyanatophenyl)methyl]-, bromide (1:1)
CAS Number:
155863-01-7
Molecular Formula:
C25H20BrN3O2S
Molecular Weight:
506.4142
IUPAC Name:
2-(3,4-dihydro-2H-chromen-6-yl)-5-[1-[(3-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]-1,3-oxazole;bromide
InChI:
InChI=1S/C25H20N3O2S.BrH/c31-17-27-22-5-1-3-18(13-22)16-28-10-8-19(9-11-28)24-15-26-25(30-24)21-6-7-23-20(14-21)4-2-12-29-23;/h1,3,5-11,13-15H,2,4,12,16H2;1H/q+1;/p-1
InChI Key:
ZLHULGGTEHEJGJ-UHFFFAOYSA-M
SMILES:
S=C=Nc1cccc(c1)C[n+]1ccc(cc1)c1cnc(o1)c1ccc2c(c1)CCCO2.[Br-]
Properties
Complexity:
634
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
505.046g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
506.418g/mol
Monoisotopic Mass:
505.046g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
83.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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