Geometry & MOs

Info

ID:

192261

PubChem CID:

78250441

Reduced:

SO2N4C20H29 (1)

Stoich.:

AB2C4D20E29 (1)

Weight, g/mol:

394.170157

ΔHf, kcal/mol:

-53.93

Dipole, Da:

8.74

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.988948

Charge, e:

 1

Chem-info

IUPAC name:

7-benzyl-13-tert-butyl-16-thia-2,3,4,5-tetraza-7-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),4,6,10(15)-tetraen-8-one

Drug info:

PubChemData

Smile

CC1(CC2=C(CN1C)C(=[N+]3CCCCC3)N=C4C2C(=C(S4)C(=O)OC)N)C

DOS

IR

Vibrations