Geometry & MOs

Info

ID:	162891
PubChem CID:	57578286
Reduced:	ClN2O6C42H56 (1)
Stoich.:	AB2C6D42E56 (1)
Weight, g/mol:	367.130266
ΔH_f, kcal/mol:	-205.1
Dipole, Da:	2.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.061275
Charge, e:	1

Chem-info

IUPAC name:

3-ethyl-2-[3-[(2S)-3-ethyl-2H-1,3-benzothiazol-2-yl]prop-1-enyl]-1,3-benzothiazol-3-ium

Drug info:

PubChemData

Smile

CCOCCN\1C2=C(C=C(C(=C2)CO)OC)C(/C1=C/C=C/3\CCCC(=C3Cl)/C=C/C4=[N+](C5=CC(=C(C=C5C4(C)C)OC)OC)CCOCC)(C)C

DOS

IR

Vibrations