Geometry & MOs

Info

ID:	11267
PubChem CID:	112710
Reduced:	SN2H25C26 (1)
Stoich.:	AB2C25D26 (1)
Weight, g/mol:	397.173845
ΔH_f, kcal/mol:	81.34
Dipole, Da:	4.16
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.683128
Charge, e:	1

Chem-info

IUPAC name:

1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole

Drug info:

PubChemData

Smile

CCN1C(=CC2=[N+](C3=C(C=C2)C=C(C=C3)C)CC)SC4=C1C5=CC=CC=C5C=C4

DOS

IR

Vibrations