Geometry & MOs

Info

ID:	161410
PubChem CID:	57391592
Reduced:	SN2H27C30 (1)
Stoich.:	AB2C27D30 (1)
Weight, g/mol:	491.179324
ΔH_f, kcal/mol:	123.66
Dipole, Da:	3.94
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.374021
Charge, e:	1

Chem-info

IUPAC name:

[3-[[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenyl] benzoate

Drug info:

PubChemData

Smile

CN(C)C1=CC=C(C=C1)/C=C/C2=[N+](C3=CC=CC=C3S2)CC4=CC=CC=C4C5=CC=CC=C5

DOS

IR

Vibrations