Geometry & MOs

Info

ID:

394326

PubChem CID:

135022771

Reduced:

NSO2C16H19 (2)

Stoich.:

ABC2D16E19 (2)

Weight, g/mol:

576.21165

ΔHf, kcal/mol:

3.94

Dipole, Da:

10.21

IP(EA), eV:

 -7.04(-1.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4Z)-4-[(3-hexyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-(3-hexylspiro[1,3-benzothiazole-2,4'-dioxetane]-3'-yl)-3-oxocyclobuten-1-olate

Drug info:

PubChemData

Smile

CCCCCC[N+]1=C(SC2=CC=CC=C21)/C=C\3/C(=C(C3=O)C(C4=[N+](C5=CC=CC=C5S4)CCCCCC)OO)O

DOS

IR

Vibrations