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155863-02-8 | Pyridinium, 4-[2-(3,4-dihydro-2H-1-benzopyran-6-yl)-5-oxazolyl]-1-(2-isothiocyanatoethyl)-, bromide (1:1)
CAS No: 155863-02-8 Catalog No: AG001O9Y MDL No:
Product Description
Catalog Number:
AG001O9Y
Chemical Name:
Pyridinium, 4-[2-(3,4-dihydro-2H-1-benzopyran-6-yl)-5-oxazolyl]-1-(2-isothiocyanatoethyl)-, bromide (1:1)
CAS Number:
155863-02-8
Molecular Formula:
C20H18BrN3O2S
Molecular Weight:
444.3448
IUPAC Name:
2-(3,4-dihydro-2H-chromen-6-yl)-5-[1-(2-isothiocyanatoethyl)pyridin-1-ium-4-yl]-1,3-oxazole;bromide
InChI:
InChI=1S/C20H18N3O2S.BrH/c26-14-21-7-10-23-8-5-15(6-9-23)19-13-22-20(25-19)17-3-4-18-16(12-17)2-1-11-24-18;/h3-6,8-9,12-13H,1-2,7,10-11H2;1H/q+1;/p-1
InChI Key:
DKHIKMKBZZKQPN-UHFFFAOYSA-M
SMILES:
S=C=NCC[n+]1ccc(cc1)c1cnc(o1)c1ccc2c(c1)CCCO2.[Br-]
Properties
Complexity:
505
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
443.03g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
444.347g/mol
Monoisotopic Mass:
443.03g/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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