Geometry & MOs

Info

ID:	394320
PubChem CID:	135022764
Reduced:	NSO3C18H19 (1)
Stoich.:	ABC3D18E19 (1)
Weight, g/mol:	563.24021
ΔH_f, kcal/mol:	-41.39
Dipole, Da:	7.36
IP(EA), eV:	-8.26(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-[(3-hexyl-1,3-benzothiazol-3-ium-2-yl)methyl]-2-[(Z)-(3-hexyl-1,3-benzothiazol-2-ylidene)methyl]-3,4-dihydroxycyclobut-2-en-1-one

Drug info:

PubChemData

Smile

CCCCCCN\1C2=CC=CC=C2S/C1=C\C3=C(C(=O)C3=O)O

DOS

IR

Vibrations