Geometry & MOs

Info

ID:

184239

PubChem CID:

77132408

Reduced:

SN4O4C22H22 (1)

Stoich.:

AB4C4D22E22 (1)

Weight, g/mol:

515.139403

ΔHf, kcal/mol:

-28.72

Dipole, Da:

9.97

IP(EA), eV:

 -8.98(-1.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[(5-nitro-2-piperazin-4-ium-1-ylphenyl)methylidene]-2-sulfanylidene-1-(2,4,6-trimethylphenyl)-1,3-diazinane-4,6-dione;chloride

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)C)N2C(=O)C(=CC3=C(C=CC(=C3)[N+](=O)[O-])N(C)C)C(=O)NC2=S)C

DOS

IR

Vibrations