Geometry & MOs

Info

ID:	214816
PubChem CID:	85083688
Reduced:	INO4C30H50 (1)
Stoich.:	ABC4D30E50 (1)
Weight, g/mol:	444.12043
ΔH_f, kcal/mol:	-114.2
Dipole, Da:	16.27
IP(EA), eV:	-8.54(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

5-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one

Drug info:

PubChemData

Smile

CCC[N+](CCC)(CCC)COC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4=O)C)C.[I-]

DOS

IR

Vibrations