Geometry & MOs

Info

ID:	161805
PubChem CID:	57392730
Reduced:	OSN2C27H29 (1)
Stoich.:	ABC2D27E29 (1)
Weight, g/mol:	475.220795
ΔH_f, kcal/mol:	50.42
Dipole, Da:	3.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.361607
Charge, e:	1

Chem-info

IUPAC name:

4-[(E)-2-(4,5-dibenzyl-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline

Drug info:

PubChemData

Smile

CN(C)C1=CC=C(C=C1)/C=C/C2=[N+](C3=CC=CC=C3S2)CCCCOC4=CC=CC=C4

DOS

IR

Vibrations