Geometry & MOs

Info

ID:

394324

PubChem CID:

135022768

Reduced:

NSO2C16H18 (2)

Stoich.:

ABC2D16E18 (2)

Weight, g/mol:

577.219475

ΔHf, kcal/mol:

46.82

Dipole, Da:

14.23

IP(EA), eV:

 -7.12(-2.13)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

(4Z)-4-[(3-hexyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-(3-hexyl-1'-oxidospiro[1,3-benzothiazole-2,3'-oxiran-1-ium]-2'-yl)-3-hydroxycyclobut-2-en-1-one

Drug info:

PubChemData

Smile

CCCCCCN1C2=CC=CC=C2SC13C([O+]3[O-])C4=C(/C(=C/C5=[N+](C6=CC=CC=C6S5)CCCCCC)/C4=O)[O-]

DOS

IR

Vibrations