Geometry & MOs

Info

ID:	161409
PubChem CID:	57391581
Reduced:	O2N3H21C24 (1)
Stoich.:	A2B3C21D24 (1)
Weight, g/mol:	447.189495
ΔH_f, kcal/mol:	49.6
Dipole, Da:	7.07
IP(EA), eV:	-9.57(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)[C@H](CN2C=CN=N2)[C@H](C3=CC=CC=C3)OC(=O)C4=CC=CC=C4

DOS

IR

Vibrations