Geometry & MOs

Info

ID:	161804
PubChem CID:	57392729
Reduced:	SF3O3N4C20H27 (1)
Stoich.:	AB3C3D4E20F27 (1)
Weight, g/mol:	429.20006
ΔH_f, kcal/mol:	-265.68
Dipole, Da:	10.49
IP(EA), eV:	-9.48(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N,N-dimethyl-4-[(E)-2-[3-(4-phenoxybutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NN2CC(F)(F)F)C)C(=O)N[C@@H](C)C(C)(C)C

DOS

IR

Vibrations